2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinazolin-4-amine

C15H18N6OS — CID 78832437

IUPAC2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinazolin-4-amine
SMILESCOCCCn1cnnc1SCc1nc(N)c2ccccc2n1
InChIInChI=1S/C15H18N6OS/c1-22-8-4-7-21-10-17-20-15(21)23-9-13-18-12-6-3-2-5-11(12)14(16)19-13/h2-3,5-6,10H,4,7-9H2,1H3,(H2,16,18,19)
InChIKeyFHDGHNIDVCECHH-UHFFFAOYSA-N
MW330.42 g/mol
LogP2.13
Rot. Bonds7

About 2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinazolin-4-amine

2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinazolin-4-amine (PubChem CID 78832437) has the molecular formula C15H18N6OS and a molecular weight of 330.42 g/mol. Its IUPAC name is 2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinazolin-4-amine.

Molecular Properties

Compound Name2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinazolin-4-amine
PubChem CID78832437
Molecular FormulaC15H18N6OS
Molecular Weight330.42 g/mol
Exact Mass330.13
IUPAC Name2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinazolin-4-amine
SMILESCOCCCn1cnnc1SCc1nc(N)c2ccccc2n1
InChIInChI=1S/C15H18N6OS/c1-22-8-4-7-21-10-17-20-15(21)23-9-13-18-12-6-3-2-5-11(12)14(16)19-13/h2-3,5-6,10H,4,7-9H2,1H3,(H2,16,18,19)
InChIKeyFHDGHNIDVCECHH-UHFFFAOYSA-N
XLogP2.13
TPSA91.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinazolin-4-amine?
The IUPAC name of 2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinazolin-4-amine (CID 78832437) is 2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinazolin-4-amine.
What is the SMILES notation for 2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinazolin-4-amine?
The canonical SMILES for 2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinazolin-4-amine is COCCCn1cnnc1SCc1nc(N)c2ccccc2n1.
What is the InChIKey of 2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinazolin-4-amine?
The InChIKey is FHDGHNIDVCECHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N6OS/c1-22-8-4-7-21-10-17-20-15(21)23-9-13-18-12-6-3-2-5-11(12)14(16)19-13/h2-3,5-6,10H,4,7-9H2,1H3,(H2,16,18,19).
What are the key properties of 2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinazolin-4-amine?
2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinazolin-4-amine has a molecular weight of 330.42 g/mol, XLogP of 2.13, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinazolin-4-amine is sourced from PubChem (CID 78832437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).