N-[[5-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]cyclopropanamine

C14H17ClN4S — CID 114864671

IUPACN-[[5-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]cyclopropanamine
SMILESCc1nnc(Sc2ccc(Cl)cc2CNC2CC2)n1C
InChIInChI=1S/C14H17ClN4S/c1-9-17-18-14(19(9)2)20-13-6-3-11(15)7-10(13)8-16-12-4-5-12/h3,6-7,12,16H,4-5,8H2,1-2H3
InChIKeyWDGDJBKHUMDNJW-UHFFFAOYSA-N
MW308.84 g/mol
LogP3.18
Rot. Bonds5

About N-[[5-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]cyclopropanamine

N-[[5-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]cyclopropanamine (PubChem CID 114864671) has the molecular formula C14H17ClN4S and a molecular weight of 308.84 g/mol. Its IUPAC name is N-[[5-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[5-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]cyclopropanamine
PubChem CID114864671
Molecular FormulaC14H17ClN4S
Molecular Weight308.84 g/mol
Exact Mass308.09
IUPAC NameN-[[5-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]cyclopropanamine
SMILESCc1nnc(Sc2ccc(Cl)cc2CNC2CC2)n1C
InChIInChI=1S/C14H17ClN4S/c1-9-17-18-14(19(9)2)20-13-6-3-11(15)7-10(13)8-16-12-4-5-12/h3,6-7,12,16H,4-5,8H2,1-2H3
InChIKeyWDGDJBKHUMDNJW-UHFFFAOYSA-N
XLogP3.18
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.84
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[5-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]cyclopropanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]cyclopropanamine?
The IUPAC name of N-[[5-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]cyclopropanamine (CID 114864671) is N-[[5-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[5-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]cyclopropanamine?
The canonical SMILES for N-[[5-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]cyclopropanamine is Cc1nnc(Sc2ccc(Cl)cc2CNC2CC2)n1C.
What is the InChIKey of N-[[5-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]cyclopropanamine?
The InChIKey is WDGDJBKHUMDNJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4S/c1-9-17-18-14(19(9)2)20-13-6-3-11(15)7-10(13)8-16-12-4-5-12/h3,6-7,12,16H,4-5,8H2,1-2H3.
What are the key properties of N-[[5-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]cyclopropanamine?
N-[[5-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]cyclopropanamine has a molecular weight of 308.84 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]cyclopropanamine is sourced from PubChem (CID 114864671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).