4-(3-amino-1H-1,2,4-triazol-5-yl)-N-[(4-tert-butylphenyl)methyl]pyridin-2-amine

C18H22N6 — CID 12889438

IUPAC4-(3-amino-1H-1,2,4-triazol-5-yl)-N-[(4-tert-butylphenyl)methyl]pyridin-2-amine
SMILESCC(C)(C)c1ccc(CNc2cc(-c3nc(N)n[nH]3)ccn2)cc1
InChIInChI=1S/C18H22N6/c1-18(2,3)14-6-4-12(5-7-14)11-21-15-10-13(8-9-20-15)16-22-17(19)24-23-16/h4-10H,11H2,1-3H3,(H,20,21)(H3,19,22,23,24)
InChIKeyUTEFATYWUXXKRW-UHFFFAOYSA-N
MW322.42 g/mol
LogP3.36
Rot. Bonds4

About 4-(3-amino-1H-1,2,4-triazol-5-yl)-N-[(4-tert-butylphenyl)methyl]pyridin-2-amine

4-(3-amino-1H-1,2,4-triazol-5-yl)-N-[(4-tert-butylphenyl)methyl]pyridin-2-amine (PubChem CID 12889438) has the molecular formula C18H22N6 and a molecular weight of 322.42 g/mol. Its IUPAC name is 4-(3-amino-1H-1,2,4-triazol-5-yl)-N-[(4-tert-butylphenyl)methyl]pyridin-2-amine.

Molecular Properties

Compound Name4-(3-amino-1H-1,2,4-triazol-5-yl)-N-[(4-tert-butylphenyl)methyl]pyridin-2-amine
PubChem CID12889438
Molecular FormulaC18H22N6
Molecular Weight322.42 g/mol
Exact Mass322.19
IUPAC Name4-(3-amino-1H-1,2,4-triazol-5-yl)-N-[(4-tert-butylphenyl)methyl]pyridin-2-amine
SMILESCC(C)(C)c1ccc(CNc2cc(-c3nc(N)n[nH]3)ccn2)cc1
InChIInChI=1S/C18H22N6/c1-18(2,3)14-6-4-12(5-7-14)11-21-15-10-13(8-9-20-15)16-22-17(19)24-23-16/h4-10H,11H2,1-3H3,(H,20,21)(H3,19,22,23,24)
InChIKeyUTEFATYWUXXKRW-UHFFFAOYSA-N
XLogP3.36
TPSA92.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.42
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-1H-1,2,4-triazol-5-yl)-N-[(4-tert-butylphenyl)methyl]pyridin-2-amine?
The IUPAC name of 4-(3-amino-1H-1,2,4-triazol-5-yl)-N-[(4-tert-butylphenyl)methyl]pyridin-2-amine (CID 12889438) is 4-(3-amino-1H-1,2,4-triazol-5-yl)-N-[(4-tert-butylphenyl)methyl]pyridin-2-amine.
What is the SMILES notation for 4-(3-amino-1H-1,2,4-triazol-5-yl)-N-[(4-tert-butylphenyl)methyl]pyridin-2-amine?
The canonical SMILES for 4-(3-amino-1H-1,2,4-triazol-5-yl)-N-[(4-tert-butylphenyl)methyl]pyridin-2-amine is CC(C)(C)c1ccc(CNc2cc(-c3nc(N)n[nH]3)ccn2)cc1.
What is the InChIKey of 4-(3-amino-1H-1,2,4-triazol-5-yl)-N-[(4-tert-butylphenyl)methyl]pyridin-2-amine?
The InChIKey is UTEFATYWUXXKRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6/c1-18(2,3)14-6-4-12(5-7-14)11-21-15-10-13(8-9-20-15)16-22-17(19)24-23-16/h4-10H,11H2,1-3H3,(H,20,21)(H3,19,22,23,24).
What are the key properties of 4-(3-amino-1H-1,2,4-triazol-5-yl)-N-[(4-tert-butylphenyl)methyl]pyridin-2-amine?
4-(3-amino-1H-1,2,4-triazol-5-yl)-N-[(4-tert-butylphenyl)methyl]pyridin-2-amine has a molecular weight of 322.42 g/mol, XLogP of 3.36, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-1H-1,2,4-triazol-5-yl)-N-[(4-tert-butylphenyl)methyl]pyridin-2-amine is sourced from PubChem (CID 12889438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).