2-chloro-N-[4-(oxolan-2-ylmethylcarbamoyl)phenyl]-5-(1,2,4-triazol-4-yl)benzamide

C21H20ClN5O3 — CID 2967010

IUPAC2-chloro-N-[4-(oxolan-2-ylmethylcarbamoyl)phenyl]-5-(1,2,4-triazol-4-yl)benzamide
SMILESO=C(NCC1CCCO1)c1ccc(NC(=O)c2cc(-n3cnnc3)ccc2Cl)cc1
InChIInChI=1S/C21H20ClN5O3/c22-19-8-7-16(27-12-24-25-13-27)10-18(19)21(29)26-15-5-3-14(4-6-15)20(28)23-11-17-2-1-9-30-17/h3-8,10,12-13,17H,1-2,9,11H2,(H,23,28)(H,26,29)
InChIKeyIZVGVKDFRVHDTP-UHFFFAOYSA-N
MW425.88 g/mol
LogP3.08
Rot. Bonds6

About 2-chloro-N-[4-(oxolan-2-ylmethylcarbamoyl)phenyl]-5-(1,2,4-triazol-4-yl)benzamide

2-chloro-N-[4-(oxolan-2-ylmethylcarbamoyl)phenyl]-5-(1,2,4-triazol-4-yl)benzamide (PubChem CID 2967010) has the molecular formula C21H20ClN5O3 and a molecular weight of 425.88 g/mol. Its IUPAC name is 2-chloro-N-[4-(oxolan-2-ylmethylcarbamoyl)phenyl]-5-(1,2,4-triazol-4-yl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[4-(oxolan-2-ylmethylcarbamoyl)phenyl]-5-(1,2,4-triazol-4-yl)benzamide
PubChem CID2967010
Molecular FormulaC21H20ClN5O3
Molecular Weight425.88 g/mol
Exact Mass425.13
IUPAC Name2-chloro-N-[4-(oxolan-2-ylmethylcarbamoyl)phenyl]-5-(1,2,4-triazol-4-yl)benzamide
SMILESO=C(NCC1CCCO1)c1ccc(NC(=O)c2cc(-n3cnnc3)ccc2Cl)cc1
InChIInChI=1S/C21H20ClN5O3/c22-19-8-7-16(27-12-24-25-13-27)10-18(19)21(29)26-15-5-3-14(4-6-15)20(28)23-11-17-2-1-9-30-17/h3-8,10,12-13,17H,1-2,9,11H2,(H,23,28)(H,26,29)
InChIKeyIZVGVKDFRVHDTP-UHFFFAOYSA-N
XLogP3.08
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.88
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2,4-dichloro-N-[4-[[(2S)-oxolan-2-yl]methylcarbamoyl]phenyl]benzamide
CID 40740660
4-[[4-chloro-1-(3,4-dichlorophenyl)-2,5-dioxopyrrol-3-yl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 4050970
2-chloro-N-[4-(diethylcarbamoyl)phenyl]-5-(1,2,4-triazol-4-yl)benzamide
CID 1242037
4-imidazol-1-yl-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 31532997
4-imidazol-1-yl-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 31532996
4-methyl-N-[4-(oxolan-2-ylmethylcarbamoyl)phenyl]benzamide
CID 2969540
4-N-(4-tert-butylphenyl)-1-N-(oxolan-2-ylmethyl)benzene-1,4-dicarboxamide
CID 109045641
N-[[(2R)-oxolan-2-yl]methyl]-4-pyrrol-1-ylbenzamide
CID 25343764
1-[4-[(2-chlorobenzoyl)amino]phenyl]-2-oxo-N-[[(2R)-oxolan-2-yl]methyl]pyridine-3-carboxamide
CID 95089028
2-chloro-N-[3-[[(2S)-oxolan-2-yl]methylcarbamoyl]phenyl]benzamide
CID 26256690
4-[(3-chlorophenyl)carbamoylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 17205676
N-[[(2R)-oxolan-2-yl]methyl]-4-(phenylcarbamoylamino)benzamide
CID 42427521

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-(oxolan-2-ylmethylcarbamoyl)phenyl]-5-(1,2,4-triazol-4-yl)benzamide?
The IUPAC name of 2-chloro-N-[4-(oxolan-2-ylmethylcarbamoyl)phenyl]-5-(1,2,4-triazol-4-yl)benzamide (CID 2967010) is 2-chloro-N-[4-(oxolan-2-ylmethylcarbamoyl)phenyl]-5-(1,2,4-triazol-4-yl)benzamide.
What is the SMILES notation for 2-chloro-N-[4-(oxolan-2-ylmethylcarbamoyl)phenyl]-5-(1,2,4-triazol-4-yl)benzamide?
The canonical SMILES for 2-chloro-N-[4-(oxolan-2-ylmethylcarbamoyl)phenyl]-5-(1,2,4-triazol-4-yl)benzamide is O=C(NCC1CCCO1)c1ccc(NC(=O)c2cc(-n3cnnc3)ccc2Cl)cc1.
What is the InChIKey of 2-chloro-N-[4-(oxolan-2-ylmethylcarbamoyl)phenyl]-5-(1,2,4-triazol-4-yl)benzamide?
The InChIKey is IZVGVKDFRVHDTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O3/c22-19-8-7-16(27-12-24-25-13-27)10-18(19)21(29)26-15-5-3-14(4-6-15)20(28)23-11-17-2-1-9-30-17/h3-8,10,12-13,17H,1-2,9,11H2,(H,23,28)(H,26,29).
What are the key properties of 2-chloro-N-[4-(oxolan-2-ylmethylcarbamoyl)phenyl]-5-(1,2,4-triazol-4-yl)benzamide?
2-chloro-N-[4-(oxolan-2-ylmethylcarbamoyl)phenyl]-5-(1,2,4-triazol-4-yl)benzamide has a molecular weight of 425.88 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-(oxolan-2-ylmethylcarbamoyl)phenyl]-5-(1,2,4-triazol-4-yl)benzamide is sourced from PubChem (CID 2967010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).