N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]thian-3-amine

C11H20N4S — CID 115885218

IUPACN-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]thian-3-amine
SMILESCC(C)n1cnnc1CNC1CCCSC1
InChIInChI=1S/C11H20N4S/c1-9(2)15-8-13-14-11(15)6-12-10-4-3-5-16-7-10/h8-10,12H,3-7H2,1-2H3
InChIKeyLMABCKAHWSORIL-UHFFFAOYSA-N
MW240.38 g/mol
LogP1.84
Rot. Bonds4

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

N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]thian-3-amine (PubChem CID 115885218) has the molecular formula C11H20N4S and a molecular weight of 240.38 g/mol. Its IUPAC name is N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]thian-3-amine.

Molecular Properties

Compound NameN-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]thian-3-amine
PubChem CID115885218
Molecular FormulaC11H20N4S
Molecular Weight240.38 g/mol
Exact Mass240.14
IUPAC NameN-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]thian-3-amine
SMILESCC(C)n1cnnc1CNC1CCCSC1
InChIInChI=1S/C11H20N4S/c1-9(2)15-8-13-14-11(15)6-12-10-4-3-5-16-7-10/h8-10,12H,3-7H2,1-2H3
InChIKeyLMABCKAHWSORIL-UHFFFAOYSA-N
XLogP1.84
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.38
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1-methyltetrazol-5-yl)methyl]thian-3-amine
CID 131140778
N-[(1-methylimidazol-2-yl)methyl]thian-3-amine
CID 63292249
1-(5-phenyl-1,3,4-thiadiazol-2-yl)-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperidin-4-amine
CID 72894851
N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]thiolan-3-amine
CID 115725045
1-(thian-3-ylamino)propan-2-ol
CID 62873442
N-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexanamine
CID 60762129
N-propan-2-yl-2-(thian-3-ylamino)acetamide
CID 62871240
N-[(1-propan-2-ylimidazol-2-yl)methyl]cyclopentanamine
CID 117187481
N-[[4-(difluoromethyl)phenyl]methyl]thian-3-amine
CID 104773477
1-methoxy-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]propan-2-amine
CID 115891137
N-[(2,6-dimethylphenyl)methyl]thian-3-amine
CID 115897863
(3S)-N-(3-methylbutyl)thian-3-amine
CID 94885631

Frequently Asked Questions

What is the IUPAC name of N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]thian-3-amine?
The IUPAC name of N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]thian-3-amine (CID 115885218) is N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]thian-3-amine.
What is the SMILES notation for N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]thian-3-amine?
The canonical SMILES for N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]thian-3-amine is CC(C)n1cnnc1CNC1CCCSC1.
What is the InChIKey of N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]thian-3-amine?
The InChIKey is LMABCKAHWSORIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4S/c1-9(2)15-8-13-14-11(15)6-12-10-4-3-5-16-7-10/h8-10,12H,3-7H2,1-2H3.
What are the key properties of N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]thian-3-amine?
N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]thian-3-amine has a molecular weight of 240.38 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]thian-3-amine is sourced from PubChem (CID 115885218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).