2-[1-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]cyclopropyl]acetonitrile

C9H12N4S — CID 65494477

IUPAC2-[1-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]cyclopropyl]acetonitrile
SMILESCc1nc(SCC2(CC#N)CC2)n[nH]1
InChIInChI=1S/C9H12N4S/c1-7-11-8(13-12-7)14-6-9(2-3-9)4-5-10/h2-4,6H2,1H3,(H,11,12,13)
InChIKeyDBPVLIYVZOORCD-UHFFFAOYSA-N
MW208.29 g/mol
LogP1.90
Rot. Bonds4

About 2-[1-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]cyclopropyl]acetonitrile

2-[1-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]cyclopropyl]acetonitrile (PubChem CID 65494477) has the molecular formula C9H12N4S and a molecular weight of 208.29 g/mol. Its IUPAC name is 2-[1-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]cyclopropyl]acetonitrile.

Molecular Properties

Compound Name2-[1-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]cyclopropyl]acetonitrile
PubChem CID65494477
Molecular FormulaC9H12N4S
Molecular Weight208.29 g/mol
Exact Mass208.08
IUPAC Name2-[1-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]cyclopropyl]acetonitrile
SMILESCc1nc(SCC2(CC#N)CC2)n[nH]1
InChIInChI=1S/C9H12N4S/c1-7-11-8(13-12-7)14-6-9(2-3-9)4-5-10/h2-4,6H2,1H3,(H,11,12,13)
InChIKeyDBPVLIYVZOORCD-UHFFFAOYSA-N
XLogP1.90
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.29
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]cyclopropyl]acetonitrile?
The IUPAC name of 2-[1-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]cyclopropyl]acetonitrile (CID 65494477) is 2-[1-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]cyclopropyl]acetonitrile.
What is the SMILES notation for 2-[1-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]cyclopropyl]acetonitrile?
The canonical SMILES for 2-[1-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]cyclopropyl]acetonitrile is Cc1nc(SCC2(CC#N)CC2)n[nH]1.
What is the InChIKey of 2-[1-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]cyclopropyl]acetonitrile?
The InChIKey is DBPVLIYVZOORCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4S/c1-7-11-8(13-12-7)14-6-9(2-3-9)4-5-10/h2-4,6H2,1H3,(H,11,12,13).
What are the key properties of 2-[1-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]cyclopropyl]acetonitrile?
2-[1-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]cyclopropyl]acetonitrile has a molecular weight of 208.29 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]cyclopropyl]acetonitrile is sourced from PubChem (CID 65494477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).