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

C14H18N4S — CID 55240414

IUPACN-[[3-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]cyclopropanamine
SMILESCc1nc(Sc2ccc(CNC3CC3)cc2C)n[nH]1
InChIInChI=1S/C14H18N4S/c1-9-7-11(8-15-12-4-5-12)3-6-13(9)19-14-16-10(2)17-18-14/h3,6-7,12,15H,4-5,8H2,1-2H3,(H,16,17,18)
InChIKeyKKAOFZXPSLQIKB-UHFFFAOYSA-N
MW274.39 g/mol
LogP2.82
Rot. Bonds5

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

N-[[3-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]cyclopropanamine (PubChem CID 55240414) has the molecular formula C14H18N4S and a molecular weight of 274.39 g/mol. Its IUPAC name is N-[[3-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[3-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]cyclopropanamine
PubChem CID55240414
Molecular FormulaC14H18N4S
Molecular Weight274.39 g/mol
Exact Mass274.13
IUPAC NameN-[[3-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]cyclopropanamine
SMILESCc1nc(Sc2ccc(CNC3CC3)cc2C)n[nH]1
InChIInChI=1S/C14H18N4S/c1-9-7-11(8-15-12-4-5-12)3-6-13(9)19-14-16-10(2)17-18-14/h3,6-7,12,15H,4-5,8H2,1-2H3,(H,16,17,18)
InChIKeyKKAOFZXPSLQIKB-UHFFFAOYSA-N
XLogP2.82
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

2-methoxy-N-[[3-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]ethanamine
CID 63814940
N-[[3-methyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methyl]cyclopropanamine
CID 55239421
N-[[4-methoxy-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]methyl]cyclopropanamine
CID 64627134
N-[(3-methyl-4-pyrimidin-4-ylsulfanylphenyl)methyl]cyclopropanamine
CID 55240024
3-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]aniline
CID 56828521
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-methyl-4-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]cyclopropanamine
CID 63812839
N-[[3-chloro-4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]methyl]cyclopropanamine
CID 81160780
N-[[1,3-dimethyl-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrazol-4-yl]methyl]cyclopropanamine
CID 63814528
N-[(4-methyl-3-propan-2-ylphenyl)methyl]cyclopropanamine
CID 105408787
N-[(3,4-dimethylphenyl)methyl]piperidin-4-amine
CID 83706075

Frequently Asked Questions

What is the IUPAC name of N-[[3-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]cyclopropanamine?
The IUPAC name of N-[[3-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]cyclopropanamine (CID 55240414) is N-[[3-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[3-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]cyclopropanamine?
The canonical SMILES for N-[[3-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]cyclopropanamine is Cc1nc(Sc2ccc(CNC3CC3)cc2C)n[nH]1.
What is the InChIKey of N-[[3-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]cyclopropanamine?
The InChIKey is KKAOFZXPSLQIKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4S/c1-9-7-11(8-15-12-4-5-12)3-6-13(9)19-14-16-10(2)17-18-14/h3,6-7,12,15H,4-5,8H2,1-2H3,(H,16,17,18).
What are the key properties of N-[[3-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]cyclopropanamine?
N-[[3-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]cyclopropanamine has a molecular weight of 274.39 g/mol, XLogP of 2.82, 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-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]cyclopropanamine is sourced from PubChem (CID 55240414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).