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

C16H28N4S — CID 62577706

IUPACN-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3,3-dimethylbutan-1-amine
SMILESCC(C)(C)CCNCCSc1nnc(C2CC2)n1C1CC1
InChIInChI=1S/C16H28N4S/c1-16(2,3)8-9-17-10-11-21-15-19-18-14(12-4-5-12)20(15)13-6-7-13/h12-13,17H,4-11H2,1-3H3
InChIKeyTWHGAEHPYJDFKV-UHFFFAOYSA-N
MW308.50 g/mol
LogP3.61
Rot. Bonds8

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

N-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3,3-dimethylbutan-1-amine (PubChem CID 62577706) has the molecular formula C16H28N4S and a molecular weight of 308.50 g/mol. Its IUPAC name is N-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3,3-dimethylbutan-1-amine.

Molecular Properties

Compound NameN-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3,3-dimethylbutan-1-amine
PubChem CID62577706
Molecular FormulaC16H28N4S
Molecular Weight308.50 g/mol
Exact Mass308.20
IUPAC NameN-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3,3-dimethylbutan-1-amine
SMILESCC(C)(C)CCNCCSc1nnc(C2CC2)n1C1CC1
InChIInChI=1S/C16H28N4S/c1-16(2,3)8-9-17-10-11-21-15-19-18-14(12-4-5-12)20(15)13-6-7-13/h12-13,17H,4-11H2,1-3H3
InChIKeyTWHGAEHPYJDFKV-UHFFFAOYSA-N
XLogP3.61
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.50
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3,3-dimethylbutan-2-amine
CID 64620089
methyl 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 17483257
6-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]hexan-2-one
CID 43794022
N-carbamoyl-3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 47135790
2-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]cyclopentan-1-amine
CID 79576666
4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)butanoic acid
CID 63035364
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]butan-2-amine
CID 64619892
3-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]piperidine
CID 62355846
4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-(ethylamino)butanoic acid
CID 63035182
methyl 4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)butanoate
CID 63035363
4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-methylthiadiazol-5-amine
CID 62189084

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3,3-dimethylbutan-1-amine?
The IUPAC name of N-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3,3-dimethylbutan-1-amine (CID 62577706) is N-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3,3-dimethylbutan-1-amine.
What is the SMILES notation for N-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3,3-dimethylbutan-1-amine?
The canonical SMILES for N-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3,3-dimethylbutan-1-amine is CC(C)(C)CCNCCSc1nnc(C2CC2)n1C1CC1.
What is the InChIKey of N-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3,3-dimethylbutan-1-amine?
The InChIKey is TWHGAEHPYJDFKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4S/c1-16(2,3)8-9-17-10-11-21-15-19-18-14(12-4-5-12)20(15)13-6-7-13/h12-13,17H,4-11H2,1-3H3.
What are the key properties of N-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3,3-dimethylbutan-1-amine?
N-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3,3-dimethylbutan-1-amine has a molecular weight of 308.50 g/mol, XLogP of 3.61, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3,3-dimethylbutan-1-amine is sourced from PubChem (CID 62577706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).