2-(2-aminoethyl)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]quinazolin-4-amine

C14H17N7S — CID 50971267

IUPAC2-(2-aminoethyl)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]quinazolin-4-amine
SMILESNCCc1nc(NCCSc2ncn[nH]2)c2ccccc2n1
InChIInChI=1S/C14H17N7S/c15-6-5-12-19-11-4-2-1-3-10(11)13(20-12)16-7-8-22-14-17-9-18-21-14/h1-4,9H,5-8,15H2,(H,16,19,20)(H,17,18,21)
InChIKeyGAVHMNBMFPHFEC-UHFFFAOYSA-N
MW315.41 g/mol
LogP1.45
Rot. Bonds7

About 2-(2-aminoethyl)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]quinazolin-4-amine

2-(2-aminoethyl)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]quinazolin-4-amine (PubChem CID 50971267) has the molecular formula C14H17N7S and a molecular weight of 315.41 g/mol. Its IUPAC name is 2-(2-aminoethyl)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]quinazolin-4-amine.

Molecular Properties

Compound Name2-(2-aminoethyl)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]quinazolin-4-amine
PubChem CID50971267
Molecular FormulaC14H17N7S
Molecular Weight315.41 g/mol
Exact Mass315.13
IUPAC Name2-(2-aminoethyl)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]quinazolin-4-amine
SMILESNCCc1nc(NCCSc2ncn[nH]2)c2ccccc2n1
InChIInChI=1S/C14H17N7S/c15-6-5-12-19-11-4-2-1-3-10(11)13(20-12)16-7-8-22-14-17-9-18-21-14/h1-4,9H,5-8,15H2,(H,16,19,20)(H,17,18,21)
InChIKeyGAVHMNBMFPHFEC-UHFFFAOYSA-N
XLogP1.45
TPSA105.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethyl)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]quinazolin-4-amine?
The IUPAC name of 2-(2-aminoethyl)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]quinazolin-4-amine (CID 50971267) is 2-(2-aminoethyl)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]quinazolin-4-amine.
What is the SMILES notation for 2-(2-aminoethyl)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]quinazolin-4-amine?
The canonical SMILES for 2-(2-aminoethyl)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]quinazolin-4-amine is NCCc1nc(NCCSc2ncn[nH]2)c2ccccc2n1.
What is the InChIKey of 2-(2-aminoethyl)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]quinazolin-4-amine?
The InChIKey is GAVHMNBMFPHFEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N7S/c15-6-5-12-19-11-4-2-1-3-10(11)13(20-12)16-7-8-22-14-17-9-18-21-14/h1-4,9H,5-8,15H2,(H,16,19,20)(H,17,18,21).
What are the key properties of 2-(2-aminoethyl)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]quinazolin-4-amine?
2-(2-aminoethyl)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]quinazolin-4-amine has a molecular weight of 315.41 g/mol, XLogP of 1.45, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethyl)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]quinazolin-4-amine is sourced from PubChem (CID 50971267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).