1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-5-propan-2-yltriazol-4-amine

C10H17N7 — CID 79541885

IUPAC1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-5-propan-2-yltriazol-4-amine
SMILESCc1nnc(Cn2nnc(N)c2C(C)C)n1C
InChIInChI=1S/C10H17N7/c1-6(2)9-10(11)14-15-17(9)5-8-13-12-7(3)16(8)4/h6H,5,11H2,1-4H3
InChIKeyJRSBPQHWSQKELY-UHFFFAOYSA-N
MW235.29 g/mol
LogP0.47
Rot. Bonds3

About 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-5-propan-2-yltriazol-4-amine

1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-5-propan-2-yltriazol-4-amine (PubChem CID 79541885) has the molecular formula C10H17N7 and a molecular weight of 235.29 g/mol. Its IUPAC name is 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-5-propan-2-yltriazol-4-amine.

Molecular Properties

Compound Name1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-5-propan-2-yltriazol-4-amine
PubChem CID79541885
Molecular FormulaC10H17N7
Molecular Weight235.29 g/mol
Exact Mass235.15
IUPAC Name1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-5-propan-2-yltriazol-4-amine
SMILESCc1nnc(Cn2nnc(N)c2C(C)C)n1C
InChIInChI=1S/C10H17N7/c1-6(2)9-10(11)14-15-17(9)5-8-13-12-7(3)16(8)4/h6H,5,11H2,1-4H3
InChIKeyJRSBPQHWSQKELY-UHFFFAOYSA-N
XLogP0.47
TPSA87.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-5-propan-2-yltriazol-4-amine?
The IUPAC name of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-5-propan-2-yltriazol-4-amine (CID 79541885) is 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-5-propan-2-yltriazol-4-amine.
What is the SMILES notation for 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-5-propan-2-yltriazol-4-amine?
The canonical SMILES for 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-5-propan-2-yltriazol-4-amine is Cc1nnc(Cn2nnc(N)c2C(C)C)n1C.
What is the InChIKey of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-5-propan-2-yltriazol-4-amine?
The InChIKey is JRSBPQHWSQKELY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N7/c1-6(2)9-10(11)14-15-17(9)5-8-13-12-7(3)16(8)4/h6H,5,11H2,1-4H3.
What are the key properties of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-5-propan-2-yltriazol-4-amine?
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-5-propan-2-yltriazol-4-amine has a molecular weight of 235.29 g/mol, XLogP of 0.47, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-5-propan-2-yltriazol-4-amine is sourced from PubChem (CID 79541885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).