N-[(3-cyclopropylimidazol-4-yl)methyl]-2H-benzotriazole-5-carboxamide

C14H14N6O — CID 91773775

IUPACN-[(3-cyclopropylimidazol-4-yl)methyl]-2H-benzotriazole-5-carboxamide
SMILESO=C(NCc1cncn1C1CC1)c1ccc2n[nH]nc2c1
InChIInChI=1S/C14H14N6O/c21-14(9-1-4-12-13(5-9)18-19-17-12)16-7-11-6-15-8-20(11)10-2-3-10/h1,4-6,8,10H,2-3,7H2,(H,16,21)(H,17,18,19)
InChIKeyDBUVWLAAFWSESF-UHFFFAOYSA-N
MW282.31 g/mol
LogP1.42
Rot. Bonds4

About N-[(3-cyclopropylimidazol-4-yl)methyl]-2H-benzotriazole-5-carboxamide

N-[(3-cyclopropylimidazol-4-yl)methyl]-2H-benzotriazole-5-carboxamide (PubChem CID 91773775) has the molecular formula C14H14N6O and a molecular weight of 282.31 g/mol. Its IUPAC name is N-[(3-cyclopropylimidazol-4-yl)methyl]-2H-benzotriazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3-cyclopropylimidazol-4-yl)methyl]-2H-benzotriazole-5-carboxamide
PubChem CID91773775
Molecular FormulaC14H14N6O
Molecular Weight282.31 g/mol
Exact Mass282.12
IUPAC NameN-[(3-cyclopropylimidazol-4-yl)methyl]-2H-benzotriazole-5-carboxamide
SMILESO=C(NCc1cncn1C1CC1)c1ccc2n[nH]nc2c1
InChIInChI=1S/C14H14N6O/c21-14(9-1-4-12-13(5-9)18-19-17-12)16-7-11-6-15-8-20(11)10-2-3-10/h1,4-6,8,10H,2-3,7H2,(H,16,21)(H,17,18,19)
InChIKeyDBUVWLAAFWSESF-UHFFFAOYSA-N
XLogP1.42
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3-cyclopropylimidazol-4-yl)methyl]-4-[(dimethylamino)methyl]benzamide
CID 119071961
4-[(3-cyclopropylimidazol-4-yl)methylamino]-N-ethylbenzamide
CID 66164704
N-[(5-cyclohexyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]-2H-benzotriazole-5-carboxamide
CID 72893865
N-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2H-benzotriazole-5-carboxamide
CID 56803793
2-[(3-cyclopropylimidazol-4-yl)methylamino]ethylurea
CID 83109168
N-(4-pyrrolo[2,3-b]pyridin-7-ylcyclohexyl)-2H-benzotriazole-5-carboxamide
CID 175645409
N-[(2R)-2-hydroxypropyl]-2H-benzotriazole-5-carboxamide
CID 83031665
(2S)-2-[(3-cyclopropylimidazol-4-yl)methylamino]propanoic acid
CID 83194284
N-[[6-(dimethylamino)-3-pyridinyl]methyl]-2H-benzotriazole-5-carboxamide
CID 55621111
2-[(3-cyclopropylimidazol-4-yl)methylamino]-N-(2-methoxyethyl)acetamide
CID 113405061
N-[2-[(3-cyclopropylimidazol-4-yl)methylamino]ethyl]-2-methylpropanamide
CID 66162278
N-[3-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-3-oxopropyl]-2H-benzotriazole-5-carboxamide
CID 97013204

Frequently Asked Questions

What is the IUPAC name of N-[(3-cyclopropylimidazol-4-yl)methyl]-2H-benzotriazole-5-carboxamide?
The IUPAC name of N-[(3-cyclopropylimidazol-4-yl)methyl]-2H-benzotriazole-5-carboxamide (CID 91773775) is N-[(3-cyclopropylimidazol-4-yl)methyl]-2H-benzotriazole-5-carboxamide.
What is the SMILES notation for N-[(3-cyclopropylimidazol-4-yl)methyl]-2H-benzotriazole-5-carboxamide?
The canonical SMILES for N-[(3-cyclopropylimidazol-4-yl)methyl]-2H-benzotriazole-5-carboxamide is O=C(NCc1cncn1C1CC1)c1ccc2n[nH]nc2c1.
What is the InChIKey of N-[(3-cyclopropylimidazol-4-yl)methyl]-2H-benzotriazole-5-carboxamide?
The InChIKey is DBUVWLAAFWSESF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N6O/c21-14(9-1-4-12-13(5-9)18-19-17-12)16-7-11-6-15-8-20(11)10-2-3-10/h1,4-6,8,10H,2-3,7H2,(H,16,21)(H,17,18,19).
What are the key properties of N-[(3-cyclopropylimidazol-4-yl)methyl]-2H-benzotriazole-5-carboxamide?
N-[(3-cyclopropylimidazol-4-yl)methyl]-2H-benzotriazole-5-carboxamide has a molecular weight of 282.31 g/mol, XLogP of 1.42, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-cyclopropylimidazol-4-yl)methyl]-2H-benzotriazole-5-carboxamide is sourced from PubChem (CID 91773775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).