N-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]-N-methyl-3-methylsulfanylcyclopentan-1-amine

C16H26N4S — CID 84600335

IUPACN-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]-N-methyl-3-methylsulfanylcyclopentan-1-amine
SMILESCSC1CCC(N(C)Cc2nnc(C3CC3)n2C2CC2)C1
InChIInChI=1S/C16H26N4S/c1-19(13-7-8-14(9-13)21-2)10-15-17-18-16(11-3-4-11)20(15)12-5-6-12/h11-14H,3-10H2,1-2H3
InChIKeyQDJWUWUTMVULIQ-UHFFFAOYSA-N
MW306.48 g/mol
LogP3.21
Rot. Bonds6

About N-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]-N-methyl-3-methylsulfanylcyclopentan-1-amine

N-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]-N-methyl-3-methylsulfanylcyclopentan-1-amine (PubChem CID 84600335) has the molecular formula C16H26N4S and a molecular weight of 306.48 g/mol. Its IUPAC name is N-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]-N-methyl-3-methylsulfanylcyclopentan-1-amine.

Molecular Properties

Compound NameN-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]-N-methyl-3-methylsulfanylcyclopentan-1-amine
PubChem CID84600335
Molecular FormulaC16H26N4S
Molecular Weight306.48 g/mol
Exact Mass306.19
IUPAC NameN-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]-N-methyl-3-methylsulfanylcyclopentan-1-amine
SMILESCSC1CCC(N(C)Cc2nnc(C3CC3)n2C2CC2)C1
InChIInChI=1S/C16H26N4S/c1-19(13-7-8-14(9-13)21-2)10-15-17-18-16(11-3-4-11)20(15)12-5-6-12/h11-14H,3-10H2,1-2H3
InChIKeyQDJWUWUTMVULIQ-UHFFFAOYSA-N
XLogP3.21
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.48
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]-N-methyl-3-methylsulfanylcyclopentan-1-amine?
The IUPAC name of N-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]-N-methyl-3-methylsulfanylcyclopentan-1-amine (CID 84600335) is N-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]-N-methyl-3-methylsulfanylcyclopentan-1-amine.
What is the SMILES notation for N-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]-N-methyl-3-methylsulfanylcyclopentan-1-amine?
The canonical SMILES for N-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]-N-methyl-3-methylsulfanylcyclopentan-1-amine is CSC1CCC(N(C)Cc2nnc(C3CC3)n2C2CC2)C1.
What is the InChIKey of N-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]-N-methyl-3-methylsulfanylcyclopentan-1-amine?
The InChIKey is QDJWUWUTMVULIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4S/c1-19(13-7-8-14(9-13)21-2)10-15-17-18-16(11-3-4-11)20(15)12-5-6-12/h11-14H,3-10H2,1-2H3.
What are the key properties of N-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]-N-methyl-3-methylsulfanylcyclopentan-1-amine?
N-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]-N-methyl-3-methylsulfanylcyclopentan-1-amine has a molecular weight of 306.48 g/mol, XLogP of 3.21, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]-N-methyl-3-methylsulfanylcyclopentan-1-amine is sourced from PubChem (CID 84600335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).