trans-(1S,2S)-2-(2-chlorophenyl)-N-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]cyclopropane-1-carboxamide

About trans-(1S,2S)-2-(2-chlorophenyl)-N-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]cyclopropane-1-carboxamide

trans-(1S,2S)-2-(2-chlorophenyl)-N-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]cyclopropane-1-carboxamide (PubChem CID 95179182) has the molecular formula C17H19ClN4OS and a molecular weight of 362.89 g/mol. Its IUPAC name is trans-(1S,2S)-2-(2-chlorophenyl)-N-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name	trans-(1S,2S)-2-(2-chlorophenyl)-N-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]cyclopropane-1-carboxamide
PubChem CID	95179182
Molecular Formula	C17H19ClN4OS
Molecular Weight	362.89 g/mol
Exact Mass	362.10
IUPAC Name	trans-(1S,2S)-2-(2-chlorophenyl)-N-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]cyclopropane-1-carboxamide
SMILES	O=C(NCCc1n[nH]c(=S)n1C1CC1)[C@H]1C[C@@H]1c1ccccc1Cl
InChI	InChI=1S/C17H19ClN4OS/c18-14-4-2-1-3-11(14)12-9-13(12)16(23)19-8-7-15-20-21-17(24)22(15)10-5-6-10/h1-4,10,12-13H,5-9H2,(H,19,23)(H,21,24)/t12-,13+/m1/s1
InChIKey	OIZZPKFMVSSBDS-OLZOCXBDSA-N
XLogP	3.39
TPSA	62.71 Å²
H-Bond Donors	2
H-Bond Acceptors	4
Rotatable Bonds	6
Heavy Atoms	24
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	362.89
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-(2-chlorophenyl)-N-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]cyclopropane-1-carboxamide?

The IUPAC name of trans-(1S,2S)-2-(2-chlorophenyl)-N-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]cyclopropane-1-carboxamide (CID 95179182) is trans-(1S,2S)-2-(2-chlorophenyl)-N-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]cyclopropane-1-carboxamide.

What is the SMILES notation for trans-(1S,2S)-2-(2-chlorophenyl)-N-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]cyclopropane-1-carboxamide?

The canonical SMILES for trans-(1S,2S)-2-(2-chlorophenyl)-N-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]cyclopropane-1-carboxamide is O=C(NCCc1n[nH]c(=S)n1C1CC1)[C@H]1C[C@@H]1c1ccccc1Cl.

What is the InChIKey of trans-(1S,2S)-2-(2-chlorophenyl)-N-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]cyclopropane-1-carboxamide?

The InChIKey is OIZZPKFMVSSBDS-OLZOCXBDSA-N. The full InChI is InChI=1S/C17H19ClN4OS/c18-14-4-2-1-3-11(14)12-9-13(12)16(23)19-8-7-15-20-21-17(24)22(15)10-5-6-10/h1-4,10,12-13H,5-9H2,(H,19,23)(H,21,24)/t12-,13+/m1/s1.

What are the key properties of trans-(1S,2S)-2-(2-chlorophenyl)-N-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]cyclopropane-1-carboxamide?

trans-(1S,2S)-2-(2-chlorophenyl)-N-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]cyclopropane-1-carboxamide has a molecular weight of 362.89 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,2S)-2-(2-chlorophenyl)-N-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 95179182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).