N-[[3-methyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methyl]cyclopropanamine

C13H16N4S — CID 55239421

IUPACN-[[3-methyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methyl]cyclopropanamine
SMILESCc1cc(CNC2CC2)ccc1Sc1ncn[nH]1
InChIInChI=1S/C13H16N4S/c1-9-6-10(7-14-11-3-4-11)2-5-12(9)18-13-15-8-16-17-13/h2,5-6,8,11,14H,3-4,7H2,1H3,(H,15,16,17)
InChIKeyCYLHWMDNVOCNSK-UHFFFAOYSA-N
MW260.37 g/mol
LogP2.52
Rot. Bonds5

About N-[[3-methyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methyl]cyclopropanamine

N-[[3-methyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methyl]cyclopropanamine (PubChem CID 55239421) has the molecular formula C13H16N4S and a molecular weight of 260.37 g/mol. Its IUPAC name is N-[[3-methyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[3-methyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methyl]cyclopropanamine
PubChem CID55239421
Molecular FormulaC13H16N4S
Molecular Weight260.37 g/mol
Exact Mass260.11
IUPAC NameN-[[3-methyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methyl]cyclopropanamine
SMILESCc1cc(CNC2CC2)ccc1Sc1ncn[nH]1
InChIInChI=1S/C13H16N4S/c1-9-6-10(7-14-11-3-4-11)2-5-12(9)18-13-15-8-16-17-13/h2,5-6,8,11,14H,3-4,7H2,1H3,(H,15,16,17)
InChIKeyCYLHWMDNVOCNSK-UHFFFAOYSA-N
XLogP2.52
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.37
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[[3-methyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)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

Related Compounds

N-[[3-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]cyclopropanamine
CID 55240414
N-[(3-methyl-4-pyrimidin-4-ylsulfanylphenyl)methyl]cyclopropanamine
CID 55240024
N-[[3-methyl-4-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]cyclopropanamine
CID 63812839
N-[[3-methyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]methyl]cyclopropanamine
CID 55240384
N-[[3-methyl-4-(1-methylpyrazol-4-yl)sulfanylphenyl]methyl]cyclopropanamine
CID 55238701
N-[[3-chloro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methyl]propan-2-amine
CID 81160093
N-[(4-methyl-3-propan-2-ylphenyl)methyl]cyclopropanamine
CID 105408787
4-[(cyclopentylamino)methyl]-2-methylaniline
CID 61149501
N-[(3,4-dimethylphenyl)methyl]piperidin-4-amine
CID 83706075
N-[[4-(1H-imidazol-2-ylsulfanyl)-3-(trifluoromethyl)phenyl]methyl]cyclopropanamine
CID 107783077
N-[(3-methylquinolin-6-yl)methyl]cyclopropanamine
CID 116997781
N-[[4-(4-fluoro-2-methylphenyl)-3-methylphenyl]methyl]cyclopropanamine
CID 66481803

Frequently Asked Questions

What is the IUPAC name of N-[[3-methyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methyl]cyclopropanamine?
The IUPAC name of N-[[3-methyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methyl]cyclopropanamine (CID 55239421) is N-[[3-methyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[3-methyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methyl]cyclopropanamine?
The canonical SMILES for N-[[3-methyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methyl]cyclopropanamine is Cc1cc(CNC2CC2)ccc1Sc1ncn[nH]1.
What is the InChIKey of N-[[3-methyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methyl]cyclopropanamine?
The InChIKey is CYLHWMDNVOCNSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4S/c1-9-6-10(7-14-11-3-4-11)2-5-12(9)18-13-15-8-16-17-13/h2,5-6,8,11,14H,3-4,7H2,1H3,(H,15,16,17).
What are the key properties of N-[[3-methyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methyl]cyclopropanamine?
N-[[3-methyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methyl]cyclopropanamine has a molecular weight of 260.37 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-methyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methyl]cyclopropanamine is sourced from PubChem (CID 55239421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).