N-(4-chloro-2,5-dimethoxyphenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide

C14H16ClN5O5 — CID 15992281

IUPACN-(4-chloro-2,5-dimethoxyphenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide
SMILESCOc1cc(NC(=O)CCCn2cnc([N+](=O)[O-])n2)c(OC)cc1Cl
InChIInChI=1S/C14H16ClN5O5/c1-24-11-7-10(12(25-2)6-9(11)15)17-13(21)4-3-5-19-8-16-14(18-19)20(22)23/h6-8H,3-5H2,1-2H3,(H,17,21)
InChIKeyUGOBFTJQUGGHJP-UHFFFAOYSA-N
MW369.77 g/mol
LogP2.28
Rot. Bonds8

About N-(4-chloro-2,5-dimethoxyphenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide

N-(4-chloro-2,5-dimethoxyphenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide (PubChem CID 15992281) has the molecular formula C14H16ClN5O5 and a molecular weight of 369.77 g/mol. Its IUPAC name is N-(4-chloro-2,5-dimethoxyphenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide.

Molecular Properties

Compound NameN-(4-chloro-2,5-dimethoxyphenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide
PubChem CID15992281
Molecular FormulaC14H16ClN5O5
Molecular Weight369.77 g/mol
Exact Mass369.08
IUPAC NameN-(4-chloro-2,5-dimethoxyphenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide
SMILESCOc1cc(NC(=O)CCCn2cnc([N+](=O)[O-])n2)c(OC)cc1Cl
InChIInChI=1S/C14H16ClN5O5/c1-24-11-7-10(12(25-2)6-9(11)15)17-13(21)4-3-5-19-8-16-14(18-19)20(22)23/h6-8H,3-5H2,1-2H3,(H,17,21)
InChIKeyUGOBFTJQUGGHJP-UHFFFAOYSA-N
XLogP2.28
TPSA121.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.77
LogP ≤ 52.28
H-Bond Donors ≤ 51
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

N-(4-chloro-2,5-dimethoxyphenyl)-2-{3-nitro-1H-1,2,4-triazol-1-yl}acetamide
CID 749664
N-(4-chloro-2-methoxyphenyl)-2-(3-nitro-1H-1,2,4-triazol-1-yl)acetamide
CID 749665
N-(5-chloro-2-methoxyphenyl)-4-(3-nitro-1H-1,2,4-triazol-1-yl)butanamide
CID 757120
N-(4-chloro-2,5-dimethoxyphenyl)-1H-1,2,4-triazole-3-carboxamide
CID 715099
N-(4-chloro-2,5-dimethoxyphenyl)-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 6468191
N-(2,5-dimethoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 9419880
N-(4-chloro-2,5-dimethoxyphenyl)-2-(tetrazol-1-yl)acetamide
CID 16380483
N-(4-chloro-2,5-dimethoxyphenyl)-2-(3-cyano-1,2,4-triazol-1-yl)acetamide
CID 24604292
N-(4-chloro-2,5-dimethoxyphenyl)-3-(1,2,4-triazol-1-yl)propanamide
CID 24665966
N-(4-chloro-2,5-dimethoxyphenyl)-2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 24673786
N-(4-chloro-2,5-dimethoxyphenyl)-2-(1-cyclopropyltetrazol-5-yl)sulfanylacetamide
CID 31405700
2-(4-chloro-2,5-dimethoxyanilino)-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]acetamide
CID 37599383

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2,5-dimethoxyphenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide?
The IUPAC name of N-(4-chloro-2,5-dimethoxyphenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide (CID 15992281) is N-(4-chloro-2,5-dimethoxyphenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide.
What is the SMILES notation for N-(4-chloro-2,5-dimethoxyphenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide?
The canonical SMILES for N-(4-chloro-2,5-dimethoxyphenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide is COc1cc(NC(=O)CCCn2cnc([N+](=O)[O-])n2)c(OC)cc1Cl.
What is the InChIKey of N-(4-chloro-2,5-dimethoxyphenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide?
The InChIKey is UGOBFTJQUGGHJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN5O5/c1-24-11-7-10(12(25-2)6-9(11)15)17-13(21)4-3-5-19-8-16-14(18-19)20(22)23/h6-8H,3-5H2,1-2H3,(H,17,21).
What are the key properties of N-(4-chloro-2,5-dimethoxyphenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide?
N-(4-chloro-2,5-dimethoxyphenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide has a molecular weight of 369.77 g/mol, XLogP of 2.28, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2,5-dimethoxyphenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide is sourced from PubChem (CID 15992281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).