(2S)-1-quinazolin-4-yl-N-(2H-triazol-4-ylmethyl)pyrrolidine-2-carboxamide

C16H17N7O — CID 97084199

IUPAC(2S)-1-quinazolin-4-yl-N-(2H-triazol-4-ylmethyl)pyrrolidine-2-carboxamide
SMILESO=C(NCc1cn[nH]n1)[C@@H]1CCCN1c1ncnc2ccccc12
InChIInChI=1S/C16H17N7O/c24-16(17-8-11-9-20-22-21-11)14-6-3-7-23(14)15-12-4-1-2-5-13(12)18-10-19-15/h1-2,4-5,9-10,14H,3,6-8H2,(H,17,24)(H,20,21,22)/t14-/m0/s1
InChIKeyKSYQCRBFESWRSC-AWEZNQCLSA-N
MW323.36 g/mol
LogP1.03
Rot. Bonds4

About (2S)-1-quinazolin-4-yl-N-(2H-triazol-4-ylmethyl)pyrrolidine-2-carboxamide

(2S)-1-quinazolin-4-yl-N-(2H-triazol-4-ylmethyl)pyrrolidine-2-carboxamide (PubChem CID 97084199) has the molecular formula C16H17N7O and a molecular weight of 323.36 g/mol. Its IUPAC name is (2S)-1-quinazolin-4-yl-N-(2H-triazol-4-ylmethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-quinazolin-4-yl-N-(2H-triazol-4-ylmethyl)pyrrolidine-2-carboxamide
PubChem CID97084199
Molecular FormulaC16H17N7O
Molecular Weight323.36 g/mol
Exact Mass323.15
IUPAC Name(2S)-1-quinazolin-4-yl-N-(2H-triazol-4-ylmethyl)pyrrolidine-2-carboxamide
SMILESO=C(NCc1cn[nH]n1)[C@@H]1CCCN1c1ncnc2ccccc12
InChIInChI=1S/C16H17N7O/c24-16(17-8-11-9-20-22-21-11)14-6-3-7-23(14)15-12-4-1-2-5-13(12)18-10-19-15/h1-2,4-5,9-10,14H,3,6-8H2,(H,17,24)(H,20,21,22)/t14-/m0/s1
InChIKeyKSYQCRBFESWRSC-AWEZNQCLSA-N
XLogP1.03
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-quinazolin-4-yl-N-(2H-triazol-4-ylmethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-quinazolin-4-yl-N-(2H-triazol-4-ylmethyl)pyrrolidine-2-carboxamide (CID 97084199) is (2S)-1-quinazolin-4-yl-N-(2H-triazol-4-ylmethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-quinazolin-4-yl-N-(2H-triazol-4-ylmethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-quinazolin-4-yl-N-(2H-triazol-4-ylmethyl)pyrrolidine-2-carboxamide is O=C(NCc1cn[nH]n1)[C@@H]1CCCN1c1ncnc2ccccc12.
What is the InChIKey of (2S)-1-quinazolin-4-yl-N-(2H-triazol-4-ylmethyl)pyrrolidine-2-carboxamide?
The InChIKey is KSYQCRBFESWRSC-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H17N7O/c24-16(17-8-11-9-20-22-21-11)14-6-3-7-23(14)15-12-4-1-2-5-13(12)18-10-19-15/h1-2,4-5,9-10,14H,3,6-8H2,(H,17,24)(H,20,21,22)/t14-/m0/s1.
What are the key properties of (2S)-1-quinazolin-4-yl-N-(2H-triazol-4-ylmethyl)pyrrolidine-2-carboxamide?
(2S)-1-quinazolin-4-yl-N-(2H-triazol-4-ylmethyl)pyrrolidine-2-carboxamide has a molecular weight of 323.36 g/mol, XLogP of 1.03, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-quinazolin-4-yl-N-(2H-triazol-4-ylmethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 97084199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).