N-[3-(1H-1,2,4-triazol-5-yl)propyl]-7H-purin-6-amine

C10H12N8 — CID 64530053

IUPACN-[3-(1H-1,2,4-triazol-5-yl)propyl]-7H-purin-6-amine
SMILESc1n[nH]c(CCCNc2ncnc3nc[nH]c23)n1
InChIInChI=1S/C10H12N8/c1(2-7-12-6-17-18-7)3-11-9-8-10(14-4-13-8)16-5-15-9/h4-6H,1-3H2,(H,12,17,18)(H2,11,13,14,15,16)
InChIKeyYRPMLTQSPMBYFQ-UHFFFAOYSA-N
MW244.26 g/mol
LogP0.52
Rot. Bonds5

About N-[3-(1H-1,2,4-triazol-5-yl)propyl]-7H-purin-6-amine

N-[3-(1H-1,2,4-triazol-5-yl)propyl]-7H-purin-6-amine (PubChem CID 64530053) has the molecular formula C10H12N8 and a molecular weight of 244.26 g/mol. Its IUPAC name is N-[3-(1H-1,2,4-triazol-5-yl)propyl]-7H-purin-6-amine.

Molecular Properties

Compound NameN-[3-(1H-1,2,4-triazol-5-yl)propyl]-7H-purin-6-amine
PubChem CID64530053
Molecular FormulaC10H12N8
Molecular Weight244.26 g/mol
Exact Mass244.12
IUPAC NameN-[3-(1H-1,2,4-triazol-5-yl)propyl]-7H-purin-6-amine
SMILESc1n[nH]c(CCCNc2ncnc3nc[nH]c23)n1
InChIInChI=1S/C10H12N8/c1(2-7-12-6-17-18-7)3-11-9-8-10(14-4-13-8)16-5-15-9/h4-6H,1-3H2,(H,12,17,18)(H2,11,13,14,15,16)
InChIKeyYRPMLTQSPMBYFQ-UHFFFAOYSA-N
XLogP0.52
TPSA108.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.26
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-7H-purin-6-amine;ethane
CID 154667457
N-(3-cyclopropylpropyl)-7H-purin-6-amine
CID 115637547
(7H-purin-6-ylamino)methanol
CID 86209273
3-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrazine-2,3-diamine
CID 102984527
N'-propan-2-yl-N-(7H-purin-6-yl)ethane-1,2-diamine
CID 62664479
N-[2-(1,3-thiazol-2-yl)ethyl]-7H-purin-6-amine
CID 49432029
2,2-dimethyl-4-(7H-purin-6-ylamino)butanoic acid
CID 114285512
6-chloro-5-methoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrimidin-4-amine
CID 106195121
6-ethoxy-5-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrimidin-4-amine
CID 66327697
5-[10-(1H-1,2,4-triazol-5-yl)decyl]-1H-1,2,4-triazole
CID 169210020
N-(2-methylsulfonylethyl)-7H-purin-6-amine
CID 60919261
N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-7H-purin-6-amine
CID 114184557

Frequently Asked Questions

What is the IUPAC name of N-[3-(1H-1,2,4-triazol-5-yl)propyl]-7H-purin-6-amine?
The IUPAC name of N-[3-(1H-1,2,4-triazol-5-yl)propyl]-7H-purin-6-amine (CID 64530053) is N-[3-(1H-1,2,4-triazol-5-yl)propyl]-7H-purin-6-amine.
What is the SMILES notation for N-[3-(1H-1,2,4-triazol-5-yl)propyl]-7H-purin-6-amine?
The canonical SMILES for N-[3-(1H-1,2,4-triazol-5-yl)propyl]-7H-purin-6-amine is c1n[nH]c(CCCNc2ncnc3nc[nH]c23)n1.
What is the InChIKey of N-[3-(1H-1,2,4-triazol-5-yl)propyl]-7H-purin-6-amine?
The InChIKey is YRPMLTQSPMBYFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N8/c1(2-7-12-6-17-18-7)3-11-9-8-10(14-4-13-8)16-5-15-9/h4-6H,1-3H2,(H,12,17,18)(H2,11,13,14,15,16).
What are the key properties of N-[3-(1H-1,2,4-triazol-5-yl)propyl]-7H-purin-6-amine?
N-[3-(1H-1,2,4-triazol-5-yl)propyl]-7H-purin-6-amine has a molecular weight of 244.26 g/mol, XLogP of 0.52, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1H-1,2,4-triazol-5-yl)propyl]-7H-purin-6-amine is sourced from PubChem (CID 64530053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).