2-[(4-chlorophenyl)-phenylmethyl]sulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide

C18H17ClN4OS — CID 75417591

IUPAC2-[(4-chlorophenyl)-phenylmethyl]sulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
SMILESO=C(CSC(c1ccccc1)c1ccc(Cl)cc1)NCc1ncn[nH]1
InChIInChI=1S/C18H17ClN4OS/c19-15-8-6-14(7-9-15)18(13-4-2-1-3-5-13)25-11-17(24)20-10-16-21-12-22-23-16/h1-9,12,18H,10-11H2,(H,20,24)(H,21,22,23)
InChIKeyJCZXZBKSKAXBTQ-UHFFFAOYSA-N
MW372.88 g/mol
LogP3.60
Rot. Bonds7

About 2-[(4-chlorophenyl)-phenylmethyl]sulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide

2-[(4-chlorophenyl)-phenylmethyl]sulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide (PubChem CID 75417591) has the molecular formula C18H17ClN4OS and a molecular weight of 372.88 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)-phenylmethyl]sulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)-phenylmethyl]sulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
PubChem CID75417591
Molecular FormulaC18H17ClN4OS
Molecular Weight372.88 g/mol
Exact Mass372.08
IUPAC Name2-[(4-chlorophenyl)-phenylmethyl]sulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
SMILESO=C(CSC(c1ccccc1)c1ccc(Cl)cc1)NCc1ncn[nH]1
InChIInChI=1S/C18H17ClN4OS/c19-15-8-6-14(7-9-15)18(13-4-2-1-3-5-13)25-11-17(24)20-10-16-21-12-22-23-16/h1-9,12,18H,10-11H2,(H,20,24)(H,21,22,23)
InChIKeyJCZXZBKSKAXBTQ-UHFFFAOYSA-N
XLogP3.60
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.88
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)-phenylmethyl]sulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide?
The IUPAC name of 2-[(4-chlorophenyl)-phenylmethyl]sulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide (CID 75417591) is 2-[(4-chlorophenyl)-phenylmethyl]sulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide.
What is the SMILES notation for 2-[(4-chlorophenyl)-phenylmethyl]sulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide?
The canonical SMILES for 2-[(4-chlorophenyl)-phenylmethyl]sulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide is O=C(CSC(c1ccccc1)c1ccc(Cl)cc1)NCc1ncn[nH]1.
What is the InChIKey of 2-[(4-chlorophenyl)-phenylmethyl]sulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide?
The InChIKey is JCZXZBKSKAXBTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4OS/c19-15-8-6-14(7-9-15)18(13-4-2-1-3-5-13)25-11-17(24)20-10-16-21-12-22-23-16/h1-9,12,18H,10-11H2,(H,20,24)(H,21,22,23).
What are the key properties of 2-[(4-chlorophenyl)-phenylmethyl]sulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide?
2-[(4-chlorophenyl)-phenylmethyl]sulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide has a molecular weight of 372.88 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)-phenylmethyl]sulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide is sourced from PubChem (CID 75417591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).