(2R)-2-[[5-(4-chlorophenyl)-4-[(2R)-2-methylhexyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide

C18H25ClN4OS — CID 7197212

IUPAC(2R)-2-[[5-(4-chlorophenyl)-4-[(2R)-2-methylhexyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCCCC[C@@H](C)Cn1c(S[C@H](C)C(N)=O)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C18H25ClN4OS/c1-4-5-6-12(2)11-23-17(14-7-9-15(19)10-8-14)21-22-18(23)25-13(3)16(20)24/h7-10,12-13H,4-6,11H2,1-3H3,(H2,20,24)/t12-,13-/m1/s1
InChIKeyVDQPXRWSSVMKNE-CHWSQXEVSA-N
MW380.95 g/mol
LogP4.39
Rot. Bonds9

About (2R)-2-[[5-(4-chlorophenyl)-4-[(2R)-2-methylhexyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide

(2R)-2-[[5-(4-chlorophenyl)-4-[(2R)-2-methylhexyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 7197212) has the molecular formula C18H25ClN4OS and a molecular weight of 380.95 g/mol. Its IUPAC name is (2R)-2-[[5-(4-chlorophenyl)-4-[(2R)-2-methylhexyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[[5-(4-chlorophenyl)-4-[(2R)-2-methylhexyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID7197212
Molecular FormulaC18H25ClN4OS
Molecular Weight380.95 g/mol
Exact Mass380.14
IUPAC Name(2R)-2-[[5-(4-chlorophenyl)-4-[(2R)-2-methylhexyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCCCC[C@@H](C)Cn1c(S[C@H](C)C(N)=O)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C18H25ClN4OS/c1-4-5-6-12(2)11-23-17(14-7-9-15(19)10-8-14)21-22-18(23)25-13(3)16(20)24/h7-10,12-13H,4-6,11H2,1-3H3,(H2,20,24)/t12-,13-/m1/s1
InChIKeyVDQPXRWSSVMKNE-CHWSQXEVSA-N
XLogP4.39
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.95
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[[5-(4-chlorophenyl)-4-[(2R)-2-methylhexyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide with MolForge

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Related Compounds

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2-[[5-(4-chlorophenyl)-4-[(2R)-2-methylhexyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
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2-[[5-(4-chlorophenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]-N-pyrimidin-2-ylpropanamide
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2-[[5-(4-chlorophenyl)-4-[(2R)-2-methylhexyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(N-propan-2-ylanilino)phenyl]acetamide
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(2S)-2-[[5-(4-chlorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 40810601
(2S)-1-(4-chlorophenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
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2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
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(2R)-2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-(4-chlorophenyl)-4-[(2R)-2-methylhexyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of (2R)-2-[[5-(4-chlorophenyl)-4-[(2R)-2-methylhexyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 7197212) is (2R)-2-[[5-(4-chlorophenyl)-4-[(2R)-2-methylhexyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for (2R)-2-[[5-(4-chlorophenyl)-4-[(2R)-2-methylhexyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for (2R)-2-[[5-(4-chlorophenyl)-4-[(2R)-2-methylhexyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide is CCCC[C@@H](C)Cn1c(S[C@H](C)C(N)=O)nnc1-c1ccc(Cl)cc1.
What is the InChIKey of (2R)-2-[[5-(4-chlorophenyl)-4-[(2R)-2-methylhexyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is VDQPXRWSSVMKNE-CHWSQXEVSA-N. The full InChI is InChI=1S/C18H25ClN4OS/c1-4-5-6-12(2)11-23-17(14-7-9-15(19)10-8-14)21-22-18(23)25-13(3)16(20)24/h7-10,12-13H,4-6,11H2,1-3H3,(H2,20,24)/t12-,13-/m1/s1.
What are the key properties of (2R)-2-[[5-(4-chlorophenyl)-4-[(2R)-2-methylhexyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide?
(2R)-2-[[5-(4-chlorophenyl)-4-[(2R)-2-methylhexyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 380.95 g/mol, XLogP of 4.39, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-(4-chlorophenyl)-4-[(2R)-2-methylhexyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 7197212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).