1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]butan-2-amine

C12H20N4S — CID 64619892

IUPAC1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]butan-2-amine
SMILESCCC(N)CSc1nnc(C2CC2)n1C1CC1
InChIInChI=1S/C12H20N4S/c1-2-9(13)7-17-12-15-14-11(8-3-4-8)16(12)10-5-6-10/h8-10H,2-7,13H2,1H3
InChIKeyCJXYWXARKAYCIY-UHFFFAOYSA-N
MW252.39 g/mol
LogP2.32
Rot. Bonds6

About 1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]butan-2-amine

1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]butan-2-amine (PubChem CID 64619892) has the molecular formula C12H20N4S and a molecular weight of 252.39 g/mol. Its IUPAC name is 1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]butan-2-amine.

Molecular Properties

Compound Name1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]butan-2-amine
PubChem CID64619892
Molecular FormulaC12H20N4S
Molecular Weight252.39 g/mol
Exact Mass252.14
IUPAC Name1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]butan-2-amine
SMILESCCC(N)CSc1nnc(C2CC2)n1C1CC1
InChIInChI=1S/C12H20N4S/c1-2-9(13)7-17-12-15-14-11(8-3-4-8)16(12)10-5-6-10/h8-10H,2-7,13H2,1H3
InChIKeyCJXYWXARKAYCIY-UHFFFAOYSA-N
XLogP2.32
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.39
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3,3-dimethylbutan-2-amine
CID 64620089
1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylbutan-2-amine
CID 64619312
1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-(propan-2-ylamino)propan-2-ol
CID 43343270
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-pentan-3-ylacetamide
CID 8971160
3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-ethoxypropanoic acid
CID 63099437
potassium 3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]prop-1-en-2-yl-trifluoroboranuide
CID 106746917
methyl 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 17483257
2-[[5-cyclopropyl-4-(4-ethylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 61470083
ethyl N-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]carbamate
CID 9379063
3-amino-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-4-methoxybutan-1-ol
CID 114370067
2-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]cyclopentan-1-amine
CID 79576666
N-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3,3-dimethylbutan-1-amine
CID 62577706

Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]butan-2-amine?
The IUPAC name of 1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]butan-2-amine (CID 64619892) is 1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]butan-2-amine.
What is the SMILES notation for 1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]butan-2-amine?
The canonical SMILES for 1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]butan-2-amine is CCC(N)CSc1nnc(C2CC2)n1C1CC1.
What is the InChIKey of 1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]butan-2-amine?
The InChIKey is CJXYWXARKAYCIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4S/c1-2-9(13)7-17-12-15-14-11(8-3-4-8)16(12)10-5-6-10/h8-10H,2-7,13H2,1H3.
What are the key properties of 1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]butan-2-amine?
1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]butan-2-amine has a molecular weight of 252.39 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]butan-2-amine is sourced from PubChem (CID 64619892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).