N-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]cyclohexanamine

C12H22N4S — CID 104604116

IUPACN-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]cyclohexanamine
SMILESCC(CNC1CCCCC1)Sc1ncnn1C
InChIInChI=1S/C12H22N4S/c1-10(17-12-14-9-15-16(12)2)8-13-11-6-4-3-5-7-11/h9-11,13H,3-8H2,1-2H3
InChIKeyCAJNJXONUOZFDO-UHFFFAOYSA-N
MW254.40 g/mol
LogP2.22
Rot. Bonds5

About N-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]cyclohexanamine

N-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]cyclohexanamine (PubChem CID 104604116) has the molecular formula C12H22N4S and a molecular weight of 254.40 g/mol. Its IUPAC name is N-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]cyclohexanamine.

Molecular Properties

Compound NameN-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]cyclohexanamine
PubChem CID104604116
Molecular FormulaC12H22N4S
Molecular Weight254.40 g/mol
Exact Mass254.16
IUPAC NameN-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]cyclohexanamine
SMILESCC(CNC1CCCCC1)Sc1ncnn1C
InChIInChI=1S/C12H22N4S/c1-10(17-12-14-9-15-16(12)2)8-13-11-6-4-3-5-7-11/h9-11,13H,3-8H2,1-2H3
InChIKeyCAJNJXONUOZFDO-UHFFFAOYSA-N
XLogP2.22
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(1-methylimidazol-2-yl)sulfanylpropyl]cyclohexanamine
CID 62578765
N-[2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]cyclopropanamine
CID 104603603
2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(oxolan-2-ylmethyl)propan-1-amine
CID 113431867
N-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propyl]cyclopentanamine
CID 63515495
2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-ol
CID 130503293
N-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]cyclopropanamine
CID 104603601
4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentan-2-one
CID 104603543
N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]cycloheptanamine
CID 115689877
1-methyl-5-(1-pyrrolidin-2-ylethylsulfanyl)-1,2,4-triazole
CID 164659526
N-[2-(4-methylpyrimidin-2-yl)sulfanylpropyl]cyclohexanamine
CID 62581167
N-[2-(2,4-difluorophenyl)sulfanylpropyl]cyclopentanamine
CID 62577788
N-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-amine
CID 104604722

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]cyclohexanamine?
The IUPAC name of N-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]cyclohexanamine (CID 104604116) is N-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]cyclohexanamine.
What is the SMILES notation for N-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]cyclohexanamine?
The canonical SMILES for N-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]cyclohexanamine is CC(CNC1CCCCC1)Sc1ncnn1C.
What is the InChIKey of N-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]cyclohexanamine?
The InChIKey is CAJNJXONUOZFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4S/c1-10(17-12-14-9-15-16(12)2)8-13-11-6-4-3-5-7-11/h9-11,13H,3-8H2,1-2H3.
What are the key properties of N-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]cyclohexanamine?
N-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]cyclohexanamine has a molecular weight of 254.40 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]cyclohexanamine is sourced from PubChem (CID 104604116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).