1-(2-chloro-5-fluoro-3-pyridinyl)ethyl N-[3-methyl-5-[5-(methylaminosulfanylamino)-2-pyridinyl]triazol-4-yl]carbamate

C17H18ClFN8O2S — CID 156740814

IUPAC1-(2-chloro-5-fluoro-3-pyridinyl)ethyl N-[3-methyl-5-[5-(methylaminosulfanylamino)-2-pyridinyl]triazol-4-yl]carbamate
SMILESCNSNc1ccc(-c2nnn(C)c2NC(=O)OC(C)c2cc(F)cnc2Cl)nc1
InChIInChI=1S/C17H18ClFN8O2S/c1-9(12-6-10(19)7-22-15(12)18)29-17(28)23-16-14(24-26-27(16)3)13-5-4-11(8-21-13)25-30-20-2/h4-9,20,25H,1-3H3,(H,23,28)
InChIKeyWCXFJUPHRFRSHD-UHFFFAOYSA-N
MW452.90 g/mol
LogP3.57
Rot. Bonds7

About 1-(2-chloro-5-fluoro-3-pyridinyl)ethyl N-[3-methyl-5-[5-(methylaminosulfanylamino)-2-pyridinyl]triazol-4-yl]carbamate

1-(2-chloro-5-fluoro-3-pyridinyl)ethyl N-[3-methyl-5-[5-(methylaminosulfanylamino)-2-pyridinyl]triazol-4-yl]carbamate (PubChem CID 156740814) has the molecular formula C17H18ClFN8O2S and a molecular weight of 452.90 g/mol. Its IUPAC name is 1-(2-chloro-5-fluoro-3-pyridinyl)ethyl N-[3-methyl-5-[5-(methylaminosulfanylamino)-2-pyridinyl]triazol-4-yl]carbamate.

Molecular Properties

Compound Name1-(2-chloro-5-fluoro-3-pyridinyl)ethyl N-[3-methyl-5-[5-(methylaminosulfanylamino)-2-pyridinyl]triazol-4-yl]carbamate
PubChem CID156740814
Molecular FormulaC17H18ClFN8O2S
Molecular Weight452.90 g/mol
Exact Mass452.09
IUPAC Name1-(2-chloro-5-fluoro-3-pyridinyl)ethyl N-[3-methyl-5-[5-(methylaminosulfanylamino)-2-pyridinyl]triazol-4-yl]carbamate
SMILESCNSNc1ccc(-c2nnn(C)c2NC(=O)OC(C)c2cc(F)cnc2Cl)nc1
InChIInChI=1S/C17H18ClFN8O2S/c1-9(12-6-10(19)7-22-15(12)18)29-17(28)23-16-14(24-26-27(16)3)13-5-4-11(8-21-13)25-30-20-2/h4-9,20,25H,1-3H3,(H,23,28)
InChIKeyWCXFJUPHRFRSHD-UHFFFAOYSA-N
XLogP3.57
TPSA118.88 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.90
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(1-fluoro-3-hydroxycyclobutanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
CID 162377488
[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] N-[5-[5-[(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)amino]pyrimidin-2-yl]-3-methyltriazol-4-yl]carbamate
CID 162377489
Preparation of (R)-1-(2-chloropyridin-3-yl)ethyl (4-(5-acetamido-4-fluoropyridin-2-yl)-1-methyl-1H-1,2,3-triazol-5-yl)carbamate
CID 162377501
Preparation of (R)-1-(2-chloropyridin-3-yl)ethyl (4-(5-(1-cyano-3,3-difluorocyclobutane-1-carboxamido)pyridin-2-yl)-1-methyl-1H-1,2,3-triazol-5-yl)carbamate
CID 162377509
[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[[(1R,2R)-1-cyano-2-(difluoromethyl)cyclopropanecarbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
CID 162377527
[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(2,2-difluorospiro[3.3]heptane-6-carbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
CID 162377535
[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[[1-(fluoromethyl)cyclopropanecarbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
CID 162377536
[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carbonyl]amino]-2-pyridinyl]triazol-4-yl]carbamate
CID 162377537
[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
CID 162377540
[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-2-pyridinyl]triazol-4-yl]carbamate
CID 162377541
[(1R)-1-(2-fluoro-3-pyridinyl)ethyl] N-[5-[5-[(1-cyanocyclopropanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
CID 162377558
[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
CID 162377560

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-fluoro-3-pyridinyl)ethyl N-[3-methyl-5-[5-(methylaminosulfanylamino)-2-pyridinyl]triazol-4-yl]carbamate?
The IUPAC name of 1-(2-chloro-5-fluoro-3-pyridinyl)ethyl N-[3-methyl-5-[5-(methylaminosulfanylamino)-2-pyridinyl]triazol-4-yl]carbamate (CID 156740814) is 1-(2-chloro-5-fluoro-3-pyridinyl)ethyl N-[3-methyl-5-[5-(methylaminosulfanylamino)-2-pyridinyl]triazol-4-yl]carbamate.
What is the SMILES notation for 1-(2-chloro-5-fluoro-3-pyridinyl)ethyl N-[3-methyl-5-[5-(methylaminosulfanylamino)-2-pyridinyl]triazol-4-yl]carbamate?
The canonical SMILES for 1-(2-chloro-5-fluoro-3-pyridinyl)ethyl N-[3-methyl-5-[5-(methylaminosulfanylamino)-2-pyridinyl]triazol-4-yl]carbamate is CNSNc1ccc(-c2nnn(C)c2NC(=O)OC(C)c2cc(F)cnc2Cl)nc1.
What is the InChIKey of 1-(2-chloro-5-fluoro-3-pyridinyl)ethyl N-[3-methyl-5-[5-(methylaminosulfanylamino)-2-pyridinyl]triazol-4-yl]carbamate?
The InChIKey is WCXFJUPHRFRSHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClFN8O2S/c1-9(12-6-10(19)7-22-15(12)18)29-17(28)23-16-14(24-26-27(16)3)13-5-4-11(8-21-13)25-30-20-2/h4-9,20,25H,1-3H3,(H,23,28).
What are the key properties of 1-(2-chloro-5-fluoro-3-pyridinyl)ethyl N-[3-methyl-5-[5-(methylaminosulfanylamino)-2-pyridinyl]triazol-4-yl]carbamate?
1-(2-chloro-5-fluoro-3-pyridinyl)ethyl N-[3-methyl-5-[5-(methylaminosulfanylamino)-2-pyridinyl]triazol-4-yl]carbamate has a molecular weight of 452.90 g/mol, XLogP of 3.57, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-fluoro-3-pyridinyl)ethyl N-[3-methyl-5-[5-(methylaminosulfanylamino)-2-pyridinyl]triazol-4-yl]carbamate is sourced from PubChem (CID 156740814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).