N,2,2-trimethyl-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-amine

C12H22N4S — CID 104604598

IUPACN,2,2-trimethyl-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-amine
SMILESCNC1C(Sc2ncnn2C)CCCC1(C)C
InChIInChI=1S/C12H22N4S/c1-12(2)7-5-6-9(10(12)13-3)17-11-14-8-15-16(11)4/h8-10,13H,5-7H2,1-4H3
InChIKeyBUMLFKOZZCNOEG-UHFFFAOYSA-N
MW254.40 g/mol
LogP2.07
Rot. Bonds3

About N,2,2-trimethyl-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-amine

N,2,2-trimethyl-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-amine (PubChem CID 104604598) has the molecular formula C12H22N4S and a molecular weight of 254.40 g/mol. Its IUPAC name is N,2,2-trimethyl-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-amine.

Molecular Properties

Compound NameN,2,2-trimethyl-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-amine
PubChem CID104604598
Molecular FormulaC12H22N4S
Molecular Weight254.40 g/mol
Exact Mass254.16
IUPAC NameN,2,2-trimethyl-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-amine
SMILESCNC1C(Sc2ncnn2C)CCCC1(C)C
InChIInChI=1S/C12H22N4S/c1-12(2)7-5-6-9(10(12)13-3)17-11-14-8-15-16(11)4/h8-10,13H,5-7H2,1-4H3
InChIKeyBUMLFKOZZCNOEG-UHFFFAOYSA-N
XLogP2.07
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,2,2-trimethyl-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-amine?
The IUPAC name of N,2,2-trimethyl-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-amine (CID 104604598) is N,2,2-trimethyl-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-amine.
What is the SMILES notation for N,2,2-trimethyl-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-amine?
The canonical SMILES for N,2,2-trimethyl-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-amine is CNC1C(Sc2ncnn2C)CCCC1(C)C.
What is the InChIKey of N,2,2-trimethyl-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-amine?
The InChIKey is BUMLFKOZZCNOEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4S/c1-12(2)7-5-6-9(10(12)13-3)17-11-14-8-15-16(11)4/h8-10,13H,5-7H2,1-4H3.
What are the key properties of N,2,2-trimethyl-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-amine?
N,2,2-trimethyl-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-amine has a molecular weight of 254.40 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,2,2-trimethyl-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-amine is sourced from PubChem (CID 104604598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).