(2R)-N-(3-chloro-4-cyanophenyl)-2-(1-ethyltetrazol-5-yl)sulfanylpropanamide

C13H13ClN6OS — CID 27144173

IUPAC(2R)-N-(3-chloro-4-cyanophenyl)-2-(1-ethyltetrazol-5-yl)sulfanylpropanamide
SMILESCCn1nnnc1S[C@H](C)C(=O)Nc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C13H13ClN6OS/c1-3-20-13(17-18-19-20)22-8(2)12(21)16-10-5-4-9(7-15)11(14)6-10/h4-6,8H,3H2,1-2H3,(H,16,21)/t8-/m1/s1
InChIKeyRILVELYXBLMXKG-MRVPVSSYSA-N
MW336.81 g/mol
LogP2.34
Rot. Bonds5

About (2R)-N-(3-chloro-4-cyanophenyl)-2-(1-ethyltetrazol-5-yl)sulfanylpropanamide

(2R)-N-(3-chloro-4-cyanophenyl)-2-(1-ethyltetrazol-5-yl)sulfanylpropanamide (PubChem CID 27144173) has the molecular formula C13H13ClN6OS and a molecular weight of 336.81 g/mol. Its IUPAC name is (2R)-N-(3-chloro-4-cyanophenyl)-2-(1-ethyltetrazol-5-yl)sulfanylpropanamide.

Molecular Properties

Compound Name(2R)-N-(3-chloro-4-cyanophenyl)-2-(1-ethyltetrazol-5-yl)sulfanylpropanamide
PubChem CID27144173
Molecular FormulaC13H13ClN6OS
Molecular Weight336.81 g/mol
Exact Mass336.06
IUPAC Name(2R)-N-(3-chloro-4-cyanophenyl)-2-(1-ethyltetrazol-5-yl)sulfanylpropanamide
SMILESCCn1nnnc1S[C@H](C)C(=O)Nc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C13H13ClN6OS/c1-3-20-13(17-18-19-20)22-8(2)12(21)16-10-5-4-9(7-15)11(14)6-10/h4-6,8H,3H2,1-2H3,(H,16,21)/t8-/m1/s1
InChIKeyRILVELYXBLMXKG-MRVPVSSYSA-N
XLogP2.34
TPSA96.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.81
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-chloro-4-cyanophenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylpropanamide
CID 24520288
(2R)-2-(1-ethyltetrazol-5-yl)sulfanyl-N-(3-methylphenyl)propanamide
CID 41260469
N-(3-chloro-4-cyanophenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 24600609
N-(3-chloro-4-cyanophenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 78655209
(2R)-2-[[5-(3-amino-3-oxopropyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-cyanophenyl)propanamide
CID 9308809
ethyl 2-[5-[(2R)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate
CID 9387748
2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-chloro-4-cyanophenyl)propanamide
CID 43015200
(2S)-N-(3-chloro-4-cyanophenyl)-2-[[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 8935034
N-(3-cyanophenyl)-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylpropanamide
CID 46648435
(2R)-N-(3-chloro-4-cyanophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 42116808
(2R)-N-(3-chloro-4-cyanophenyl)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8889944
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(1-ethyltetrazol-5-yl)sulfanylpropanamide
CID 24520409

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(3-chloro-4-cyanophenyl)-2-(1-ethyltetrazol-5-yl)sulfanylpropanamide?
The IUPAC name of (2R)-N-(3-chloro-4-cyanophenyl)-2-(1-ethyltetrazol-5-yl)sulfanylpropanamide (CID 27144173) is (2R)-N-(3-chloro-4-cyanophenyl)-2-(1-ethyltetrazol-5-yl)sulfanylpropanamide.
What is the SMILES notation for (2R)-N-(3-chloro-4-cyanophenyl)-2-(1-ethyltetrazol-5-yl)sulfanylpropanamide?
The canonical SMILES for (2R)-N-(3-chloro-4-cyanophenyl)-2-(1-ethyltetrazol-5-yl)sulfanylpropanamide is CCn1nnnc1S[C@H](C)C(=O)Nc1ccc(C#N)c(Cl)c1.
What is the InChIKey of (2R)-N-(3-chloro-4-cyanophenyl)-2-(1-ethyltetrazol-5-yl)sulfanylpropanamide?
The InChIKey is RILVELYXBLMXKG-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H13ClN6OS/c1-3-20-13(17-18-19-20)22-8(2)12(21)16-10-5-4-9(7-15)11(14)6-10/h4-6,8H,3H2,1-2H3,(H,16,21)/t8-/m1/s1.
What are the key properties of (2R)-N-(3-chloro-4-cyanophenyl)-2-(1-ethyltetrazol-5-yl)sulfanylpropanamide?
(2R)-N-(3-chloro-4-cyanophenyl)-2-(1-ethyltetrazol-5-yl)sulfanylpropanamide has a molecular weight of 336.81 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(3-chloro-4-cyanophenyl)-2-(1-ethyltetrazol-5-yl)sulfanylpropanamide is sourced from PubChem (CID 27144173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).