7-chloro-2-[[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]-3H-quinazolin-4-one

C16H17ClN6O — CID 154832505

IUPAC7-chloro-2-[[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(CN2CCC(c3ncn[nH]3)CC2)nc2cc(Cl)ccc12
InChIInChI=1S/C16H17ClN6O/c17-11-1-2-12-13(7-11)20-14(21-16(12)24)8-23-5-3-10(4-6-23)15-18-9-19-22-15/h1-2,7,9-10H,3-6,8H2,(H,18,19,22)(H,20,21,24)
InChIKeyLNTLCBBNDIMIKE-UHFFFAOYSA-N
MW344.81 g/mol
LogP2.07
Rot. Bonds3

About 7-chloro-2-[[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]-3H-quinazolin-4-one

7-chloro-2-[[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]-3H-quinazolin-4-one (PubChem CID 154832505) has the molecular formula C16H17ClN6O and a molecular weight of 344.81 g/mol. Its IUPAC name is 7-chloro-2-[[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name7-chloro-2-[[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]-3H-quinazolin-4-one
PubChem CID154832505
Molecular FormulaC16H17ClN6O
Molecular Weight344.81 g/mol
Exact Mass344.12
IUPAC Name7-chloro-2-[[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(CN2CCC(c3ncn[nH]3)CC2)nc2cc(Cl)ccc12
InChIInChI=1S/C16H17ClN6O/c17-11-1-2-12-13(7-11)20-14(21-16(12)24)8-23-5-3-10(4-6-23)15-18-9-19-22-15/h1-2,7,9-10H,3-6,8H2,(H,18,19,22)(H,20,21,24)
InChIKeyLNTLCBBNDIMIKE-UHFFFAOYSA-N
XLogP2.07
TPSA90.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.81
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 7-chloro-2-[[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]-3H-quinazolin-4-one with MolForge

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Related Compounds

7-chloro-2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135951727
7-chloro-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135612958
4-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N,N-dimethylpiperazine-1-carboxamide
CID 135939282
ethyl 1-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]piperidine-4-carboxylate
CID 135543495
7-chloro-2-[[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135876208
6-chloro-2-[(4-methylpiperidin-1-yl)methyl]-3H-quinazolin-4-one
CID 135799571
6-chloro-2-[[4-(1,3-oxazol-2-yl)piperidin-1-yl]methyl]-3H-quinazolin-4-one
CID 136563185
2-[[(3S)-3-aminopyrrolidin-1-yl]methyl]-6-chloro-3H-quinazolin-4-one;hydrochloride
CID 137156467
2-[[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135877578
7-chloro-2-[1-[2-(6-chloro-1H-indol-3-yl)ethyl]piperidin-4-yl]-3H-quinazolin-4-one
CID 135853204
5-[1-[(3-chloronaphthalen-1-yl)methyl]pyrrolidin-3-yl]-1H-1,2,4-triazole
CID 166256181
2-[[3-(aminomethyl)-4-methylpiperidin-1-yl]methyl]-6-chloro-3H-quinazolin-4-one
CID 137092622

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]-3H-quinazolin-4-one?
The IUPAC name of 7-chloro-2-[[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]-3H-quinazolin-4-one (CID 154832505) is 7-chloro-2-[[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]-3H-quinazolin-4-one.
What is the SMILES notation for 7-chloro-2-[[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]-3H-quinazolin-4-one?
The canonical SMILES for 7-chloro-2-[[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]-3H-quinazolin-4-one is O=c1[nH]c(CN2CCC(c3ncn[nH]3)CC2)nc2cc(Cl)ccc12.
What is the InChIKey of 7-chloro-2-[[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]-3H-quinazolin-4-one?
The InChIKey is LNTLCBBNDIMIKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN6O/c17-11-1-2-12-13(7-11)20-14(21-16(12)24)8-23-5-3-10(4-6-23)15-18-9-19-22-15/h1-2,7,9-10H,3-6,8H2,(H,18,19,22)(H,20,21,24).
What are the key properties of 7-chloro-2-[[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]-3H-quinazolin-4-one?
7-chloro-2-[[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]-3H-quinazolin-4-one has a molecular weight of 344.81 g/mol, XLogP of 2.07, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]-3H-quinazolin-4-one is sourced from PubChem (CID 154832505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).