N-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-phenylcyclohexan-1-amine

C16H22N4S — CID 104604714

IUPACN-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-phenylcyclohexan-1-amine
SMILESCNC1CCC(c2ccccc2)CC1Sc1ncnn1C
InChIInChI=1S/C16H22N4S/c1-17-14-9-8-13(12-6-4-3-5-7-12)10-15(14)21-16-18-11-19-20(16)2/h3-7,11,13-15,17H,8-10H2,1-2H3
InChIKeyROGRFSSKVQJKNI-UHFFFAOYSA-N
MW302.45 g/mol
LogP2.83
Rot. Bonds4

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

N-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-phenylcyclohexan-1-amine (PubChem CID 104604714) has the molecular formula C16H22N4S and a molecular weight of 302.45 g/mol. Its IUPAC name is N-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-phenylcyclohexan-1-amine.

Molecular Properties

Compound NameN-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-phenylcyclohexan-1-amine
PubChem CID104604714
Molecular FormulaC16H22N4S
Molecular Weight302.45 g/mol
Exact Mass302.16
IUPAC NameN-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-phenylcyclohexan-1-amine
SMILESCNC1CCC(c2ccccc2)CC1Sc1ncnn1C
InChIInChI=1S/C16H22N4S/c1-17-14-9-8-13(12-6-4-3-5-7-12)10-15(14)21-16-18-11-19-20(16)2/h3-7,11,13-15,17H,8-10H2,1-2H3
InChIKeyROGRFSSKVQJKNI-UHFFFAOYSA-N
XLogP2.83
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.45
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-phenylcyclohexan-1-amine?
The IUPAC name of N-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-phenylcyclohexan-1-amine (CID 104604714) is N-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-phenylcyclohexan-1-amine.
What is the SMILES notation for N-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-phenylcyclohexan-1-amine?
The canonical SMILES for N-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-phenylcyclohexan-1-amine is CNC1CCC(c2ccccc2)CC1Sc1ncnn1C.
What is the InChIKey of N-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-phenylcyclohexan-1-amine?
The InChIKey is ROGRFSSKVQJKNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4S/c1-17-14-9-8-13(12-6-4-3-5-7-12)10-15(14)21-16-18-11-19-20(16)2/h3-7,11,13-15,17H,8-10H2,1-2H3.
What are the key properties of N-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-phenylcyclohexan-1-amine?
N-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-phenylcyclohexan-1-amine has a molecular weight of 302.45 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-phenylcyclohexan-1-amine is sourced from PubChem (CID 104604714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).