N-(3-chloro-4-cyanophenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylpropanamide

C14H15ClN6OS — CID 24520288

IUPACN-(3-chloro-4-cyanophenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylpropanamide
SMILESCC(Sc1nnnn1C(C)C)C(=O)Nc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C14H15ClN6OS/c1-8(2)21-14(18-19-20-21)23-9(3)13(22)17-11-5-4-10(7-16)12(15)6-11/h4-6,8-9H,1-3H3,(H,17,22)
InChIKeyKONNONMYDXICST-UHFFFAOYSA-N
MW350.84 g/mol
LogP2.90
Rot. Bonds5

About N-(3-chloro-4-cyanophenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylpropanamide

N-(3-chloro-4-cyanophenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylpropanamide (PubChem CID 24520288) has the molecular formula C14H15ClN6OS and a molecular weight of 350.84 g/mol. Its IUPAC name is N-(3-chloro-4-cyanophenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylpropanamide.

Molecular Properties

Compound NameN-(3-chloro-4-cyanophenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylpropanamide
PubChem CID24520288
Molecular FormulaC14H15ClN6OS
Molecular Weight350.84 g/mol
Exact Mass350.07
IUPAC NameN-(3-chloro-4-cyanophenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylpropanamide
SMILESCC(Sc1nnnn1C(C)C)C(=O)Nc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C14H15ClN6OS/c1-8(2)21-14(18-19-20-21)23-9(3)13(22)17-11-5-4-10(7-16)12(15)6-11/h4-6,8-9H,1-3H3,(H,17,22)
InChIKeyKONNONMYDXICST-UHFFFAOYSA-N
XLogP2.90
TPSA96.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.84
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-N-(3-chloro-4-cyanophenyl)-2-(1-ethyltetrazol-5-yl)sulfanylpropanamide
CID 27144173
N-(4-chlorophenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylpropanamide
CID 51245310
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
2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-chloro-4-cyanophenyl)propanamide
CID 43015200
(2R)-2-(1-propan-2-yltetrazol-5-yl)sulfanyl-N-(4-sulfamoylphenyl)propanamide
CID 26006002
(2S)-2-(1-propan-2-yltetrazol-5-yl)sulfanyl-N-(4-sulfamoylphenyl)propanamide
CID 26006001
(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
(2S)-N-(3-chloro-4-cyanophenyl)-2-[[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 8935034
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-[[4-(3-amino-3-oxopropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-cyanophenyl)propanamide
CID 55540841

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-cyanophenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylpropanamide?
The IUPAC name of N-(3-chloro-4-cyanophenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylpropanamide (CID 24520288) is N-(3-chloro-4-cyanophenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylpropanamide.
What is the SMILES notation for N-(3-chloro-4-cyanophenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylpropanamide?
The canonical SMILES for N-(3-chloro-4-cyanophenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylpropanamide is CC(Sc1nnnn1C(C)C)C(=O)Nc1ccc(C#N)c(Cl)c1.
What is the InChIKey of N-(3-chloro-4-cyanophenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylpropanamide?
The InChIKey is KONNONMYDXICST-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN6OS/c1-8(2)21-14(18-19-20-21)23-9(3)13(22)17-11-5-4-10(7-16)12(15)6-11/h4-6,8-9H,1-3H3,(H,17,22).
What are the key properties of N-(3-chloro-4-cyanophenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylpropanamide?
N-(3-chloro-4-cyanophenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylpropanamide has a molecular weight of 350.84 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-cyanophenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylpropanamide is sourced from PubChem (CID 24520288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).