2-thiophen-3-yl-4-[2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]quinazoline

C19H18N6S — CID 75370030

IUPAC2-thiophen-3-yl-4-[2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]quinazoline
SMILESc1ccc2c(N3CCCC3Cn3cncn3)nc(-c3ccsc3)nc2c1
InChIInChI=1S/C19H18N6S/c1-2-6-17-16(5-1)19(23-18(22-17)14-7-9-26-11-14)25-8-3-4-15(25)10-24-13-20-12-21-24/h1-2,5-7,9,11-13,15H,3-4,8,10H2
InChIKeyMVSFARIMHXVCQW-UHFFFAOYSA-N
MW362.46 g/mol
LogP3.62
Rot. Bonds4

About 2-thiophen-3-yl-4-[2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]quinazoline

2-thiophen-3-yl-4-[2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]quinazoline (PubChem CID 75370030) has the molecular formula C19H18N6S and a molecular weight of 362.46 g/mol. Its IUPAC name is 2-thiophen-3-yl-4-[2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]quinazoline.

Molecular Properties

Compound Name2-thiophen-3-yl-4-[2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]quinazoline
PubChem CID75370030
Molecular FormulaC19H18N6S
Molecular Weight362.46 g/mol
Exact Mass362.13
IUPAC Name2-thiophen-3-yl-4-[2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]quinazoline
SMILESc1ccc2c(N3CCCC3Cn3cncn3)nc(-c3ccsc3)nc2c1
InChIInChI=1S/C19H18N6S/c1-2-6-17-16(5-1)19(23-18(22-17)14-7-9-26-11-14)25-8-3-4-15(25)10-24-13-20-12-21-24/h1-2,5-7,9,11-13,15H,3-4,8,10H2
InChIKeyMVSFARIMHXVCQW-UHFFFAOYSA-N
XLogP3.62
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-thiophen-3-yl-4-[2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]quinazoline?
The IUPAC name of 2-thiophen-3-yl-4-[2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]quinazoline (CID 75370030) is 2-thiophen-3-yl-4-[2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]quinazoline.
What is the SMILES notation for 2-thiophen-3-yl-4-[2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]quinazoline?
The canonical SMILES for 2-thiophen-3-yl-4-[2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]quinazoline is c1ccc2c(N3CCCC3Cn3cncn3)nc(-c3ccsc3)nc2c1.
What is the InChIKey of 2-thiophen-3-yl-4-[2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]quinazoline?
The InChIKey is MVSFARIMHXVCQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6S/c1-2-6-17-16(5-1)19(23-18(22-17)14-7-9-26-11-14)25-8-3-4-15(25)10-24-13-20-12-21-24/h1-2,5-7,9,11-13,15H,3-4,8,10H2.
What are the key properties of 2-thiophen-3-yl-4-[2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]quinazoline?
2-thiophen-3-yl-4-[2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]quinazoline has a molecular weight of 362.46 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-thiophen-3-yl-4-[2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]quinazoline is sourced from PubChem (CID 75370030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).