N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide;hydrochloride

C14H17ClN6O4 — CID 120944407

IUPACN-[(4-hydroxypyrrolidin-3-yl)methyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide;hydrochloride
SMILESCl.O=C(NCC1CNCC1O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H16N6O4.ClH/c21-13-6-15-4-10(13)5-17-14(22)9-1-2-11(12(3-9)20(23)24)19-8-16-7-18-19;/h1-3,7-8,10,13,15,21H,4-6H2,(H,17,22);1H
InChIKeySISPDKSEZMPJAN-UHFFFAOYSA-N
MW368.78 g/mol
LogP-0.09
Rot. Bonds5

About N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide;hydrochloride

N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide;hydrochloride (PubChem CID 120944407) has the molecular formula C14H17ClN6O4 and a molecular weight of 368.78 g/mol. Its IUPAC name is N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide;hydrochloride.

Molecular Properties

Compound NameN-[(4-hydroxypyrrolidin-3-yl)methyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide;hydrochloride
PubChem CID120944407
Molecular FormulaC14H17ClN6O4
Molecular Weight368.78 g/mol
Exact Mass368.10
IUPAC NameN-[(4-hydroxypyrrolidin-3-yl)methyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide;hydrochloride
SMILESCl.O=C(NCC1CNCC1O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H16N6O4.ClH/c21-13-6-15-4-10(13)5-17-14(22)9-1-2-11(12(3-9)20(23)24)19-8-16-7-18-19;/h1-3,7-8,10,13,15,21H,4-6H2,(H,17,22);1H
InChIKeySISPDKSEZMPJAN-UHFFFAOYSA-N
XLogP-0.09
TPSA135.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.78
LogP ≤ 5-0.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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N-(8-azabicyclo[3.2.1]octan-3-yl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 119455217
N-(1-amino-2-cyclopropylpropan-2-yl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide;hydrochloride
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[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]-piperazin-1-ylmethanone
CID 119400154
N-[2-(2-fluorophenyl)ethyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 9490552
N-[2-(cyclohexen-1-yl)ethyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 24981900
4-(benzylamino)-N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-nitrobenzamide
CID 120946957
3-nitro-N-(2-thiophen-2-ylethyl)-4-(1,2,4-triazol-1-yl)benzamide
CID 32986805
3-nitro-N-(3-phenylcyclobutyl)-4-(1,2,4-triazol-1-yl)benzamide
CID 166179782
N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide;hydrochloride
CID 120946958
N-[cyclopropyl(phenyl)methyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
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Frequently Asked Questions

What is the IUPAC name of N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide;hydrochloride?
The IUPAC name of N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide;hydrochloride (CID 120944407) is N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide;hydrochloride.
What is the SMILES notation for N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide;hydrochloride?
The canonical SMILES for N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide;hydrochloride is Cl.O=C(NCC1CNCC1O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide;hydrochloride?
The InChIKey is SISPDKSEZMPJAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N6O4.ClH/c21-13-6-15-4-10(13)5-17-14(22)9-1-2-11(12(3-9)20(23)24)19-8-16-7-18-19;/h1-3,7-8,10,13,15,21H,4-6H2,(H,17,22);1H.
What are the key properties of N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide;hydrochloride?
N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide;hydrochloride has a molecular weight of 368.78 g/mol, XLogP of -0.09, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide;hydrochloride is sourced from PubChem (CID 120944407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).