N-(3-chloro-4-pyridin-2-ylsulfanylphenyl)-1-ethylbenzotriazole-5-carboxamide

C20H16ClN5OS — CID 51133620

IUPACN-(3-chloro-4-pyridin-2-ylsulfanylphenyl)-1-ethylbenzotriazole-5-carboxamide
SMILESCCn1nnc2cc(C(=O)Nc3ccc(Sc4ccccn4)c(Cl)c3)ccc21
InChIInChI=1S/C20H16ClN5OS/c1-2-26-17-8-6-13(11-16(17)24-25-26)20(27)23-14-7-9-18(15(21)12-14)28-19-5-3-4-10-22-19/h3-12H,2H2,1H3,(H,23,27)
InChIKeySDZZRGXVQCKYMX-UHFFFAOYSA-N
MW409.90 g/mol
LogP4.90
Rot. Bonds5

About N-(3-chloro-4-pyridin-2-ylsulfanylphenyl)-1-ethylbenzotriazole-5-carboxamide

N-(3-chloro-4-pyridin-2-ylsulfanylphenyl)-1-ethylbenzotriazole-5-carboxamide (PubChem CID 51133620) has the molecular formula C20H16ClN5OS and a molecular weight of 409.90 g/mol. Its IUPAC name is N-(3-chloro-4-pyridin-2-ylsulfanylphenyl)-1-ethylbenzotriazole-5-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-pyridin-2-ylsulfanylphenyl)-1-ethylbenzotriazole-5-carboxamide
PubChem CID51133620
Molecular FormulaC20H16ClN5OS
Molecular Weight409.90 g/mol
Exact Mass409.08
IUPAC NameN-(3-chloro-4-pyridin-2-ylsulfanylphenyl)-1-ethylbenzotriazole-5-carboxamide
SMILESCCn1nnc2cc(C(=O)Nc3ccc(Sc4ccccn4)c(Cl)c3)ccc21
InChIInChI=1S/C20H16ClN5OS/c1-2-26-17-8-6-13(11-16(17)24-25-26)20(27)23-14-7-9-18(15(21)12-14)28-19-5-3-4-10-22-19/h3-12H,2H2,1H3,(H,23,27)
InChIKeySDZZRGXVQCKYMX-UHFFFAOYSA-N
XLogP4.90
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.90
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-amino-3,5-dichlorophenyl)-1-ethylbenzotriazole-5-carboxamide
CID 47014537
N-(3-carbamoylphenyl)-1-ethylbenzotriazole-5-carboxamide
CID 22110318
N-[4-(difluoromethylsulfanyl)phenyl]-1-ethylbenzotriazole-5-carboxamide
CID 26499294
1-ethyl-N-[3-(propan-2-ylcarbamoylamino)phenyl]benzotriazole-5-carboxamide
CID 31886468
1-ethyl-N-[4-[ethyl(propan-2-yl)amino]phenyl]benzotriazole-5-carboxamide
CID 26894071
1-ethyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzotriazole-5-carboxamide
CID 135877247
1-ethyl-N-(2-ethylphenyl)benzotriazole-5-carboxamide
CID 8839386
N-(3-chlorophenyl)-1-propylbenzotriazole-5-carboxamide
CID 53051706
1-ethyl-N-[3-(tetrazol-1-yl)phenyl]benzotriazole-5-carboxamide
CID 8852352
N-(2-carbamoylphenyl)-1-ethylbenzotriazole-5-carboxamide
CID 51208716
N-(5-acetamido-2-methoxyphenyl)-1-ethylbenzotriazole-5-carboxamide
CID 42091729
1-ethyl-N-[2-(4-methoxyanilino)phenyl]benzotriazole-5-carboxamide
CID 8013290

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-pyridin-2-ylsulfanylphenyl)-1-ethylbenzotriazole-5-carboxamide?
The IUPAC name of N-(3-chloro-4-pyridin-2-ylsulfanylphenyl)-1-ethylbenzotriazole-5-carboxamide (CID 51133620) is N-(3-chloro-4-pyridin-2-ylsulfanylphenyl)-1-ethylbenzotriazole-5-carboxamide.
What is the SMILES notation for N-(3-chloro-4-pyridin-2-ylsulfanylphenyl)-1-ethylbenzotriazole-5-carboxamide?
The canonical SMILES for N-(3-chloro-4-pyridin-2-ylsulfanylphenyl)-1-ethylbenzotriazole-5-carboxamide is CCn1nnc2cc(C(=O)Nc3ccc(Sc4ccccn4)c(Cl)c3)ccc21.
What is the InChIKey of N-(3-chloro-4-pyridin-2-ylsulfanylphenyl)-1-ethylbenzotriazole-5-carboxamide?
The InChIKey is SDZZRGXVQCKYMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN5OS/c1-2-26-17-8-6-13(11-16(17)24-25-26)20(27)23-14-7-9-18(15(21)12-14)28-19-5-3-4-10-22-19/h3-12H,2H2,1H3,(H,23,27).
What are the key properties of N-(3-chloro-4-pyridin-2-ylsulfanylphenyl)-1-ethylbenzotriazole-5-carboxamide?
N-(3-chloro-4-pyridin-2-ylsulfanylphenyl)-1-ethylbenzotriazole-5-carboxamide has a molecular weight of 409.90 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-pyridin-2-ylsulfanylphenyl)-1-ethylbenzotriazole-5-carboxamide is sourced from PubChem (CID 51133620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).