N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-propyl-2H-benzotriazole-5-carboxamide

C19H17ClN6O2 — CID 135799509

IUPACN-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-propyl-2H-benzotriazole-5-carboxamide
SMILESCCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)c1ccc2n[nH]nc2c1
InChIInChI=1S/C19H17ClN6O2/c1-2-7-26(19(28)11-3-6-14-16(8-11)24-25-23-14)10-17-21-15-9-12(20)4-5-13(15)18(27)22-17/h3-6,8-9H,2,7,10H2,1H3,(H,21,22,27)(H,23,24,25)
InChIKeyJDPNNQVPAYOFCG-UHFFFAOYSA-N
MW396.84 g/mol
LogP2.90
Rot. Bonds5

About N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-propyl-2H-benzotriazole-5-carboxamide

N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-propyl-2H-benzotriazole-5-carboxamide (PubChem CID 135799509) has the molecular formula C19H17ClN6O2 and a molecular weight of 396.84 g/mol. Its IUPAC name is N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-propyl-2H-benzotriazole-5-carboxamide.

Molecular Properties

Compound NameN-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-propyl-2H-benzotriazole-5-carboxamide
PubChem CID135799509
Molecular FormulaC19H17ClN6O2
Molecular Weight396.84 g/mol
Exact Mass396.11
IUPAC NameN-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-propyl-2H-benzotriazole-5-carboxamide
SMILESCCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)c1ccc2n[nH]nc2c1
InChIInChI=1S/C19H17ClN6O2/c1-2-7-26(19(28)11-3-6-14-16(8-11)24-25-23-14)10-17-21-15-9-12(20)4-5-13(15)18(27)22-17/h3-6,8-9H,2,7,10H2,1H3,(H,21,22,27)(H,23,24,25)
InChIKeyJDPNNQVPAYOFCG-UHFFFAOYSA-N
XLogP2.90
TPSA107.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.84
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-propyl-2H-benzotriazole-5-carboxamide?
The IUPAC name of N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-propyl-2H-benzotriazole-5-carboxamide (CID 135799509) is N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-propyl-2H-benzotriazole-5-carboxamide.
What is the SMILES notation for N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-propyl-2H-benzotriazole-5-carboxamide?
The canonical SMILES for N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-propyl-2H-benzotriazole-5-carboxamide is CCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)c1ccc2n[nH]nc2c1.
What is the InChIKey of N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-propyl-2H-benzotriazole-5-carboxamide?
The InChIKey is JDPNNQVPAYOFCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN6O2/c1-2-7-26(19(28)11-3-6-14-16(8-11)24-25-23-14)10-17-21-15-9-12(20)4-5-13(15)18(27)22-17/h3-6,8-9H,2,7,10H2,1H3,(H,21,22,27)(H,23,24,25).
What are the key properties of N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-propyl-2H-benzotriazole-5-carboxamide?
N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-propyl-2H-benzotriazole-5-carboxamide has a molecular weight of 396.84 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-propyl-2H-benzotriazole-5-carboxamide is sourced from PubChem (CID 135799509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).