N-pent-1-yn-3-yl-2H-tetrazole-5-carboxamide

C7H9N5O — CID 106231075

IUPACN-pent-1-yn-3-yl-2H-tetrazole-5-carboxamide
SMILESC#CC(CC)NC(=O)c1nn[nH]n1
InChIInChI=1S/C7H9N5O/c1-3-5(4-2)8-7(13)6-9-11-12-10-6/h1,5H,4H2,2H3,(H,8,13)(H,9,10,11,12)
InChIKeyAGBZFWJCUDNXGW-UHFFFAOYSA-N
MW179.18 g/mol
LogP-0.66
Rot. Bonds3

About N-pent-1-yn-3-yl-2H-tetrazole-5-carboxamide

N-pent-1-yn-3-yl-2H-tetrazole-5-carboxamide (PubChem CID 106231075) has the molecular formula C7H9N5O and a molecular weight of 179.18 g/mol. Its IUPAC name is N-pent-1-yn-3-yl-2H-tetrazole-5-carboxamide.

Molecular Properties

Compound NameN-pent-1-yn-3-yl-2H-tetrazole-5-carboxamide
PubChem CID106231075
Molecular FormulaC7H9N5O
Molecular Weight179.18 g/mol
Exact Mass179.08
IUPAC NameN-pent-1-yn-3-yl-2H-tetrazole-5-carboxamide
SMILESC#CC(CC)NC(=O)c1nn[nH]n1
InChIInChI=1S/C7H9N5O/c1-3-5(4-2)8-7(13)6-9-11-12-10-6/h1,5H,4H2,2H3,(H,8,13)(H,9,10,11,12)
InChIKeyAGBZFWJCUDNXGW-UHFFFAOYSA-N
XLogP-0.66
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.18
LogP ≤ 5-0.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-1-hydroxypropan-2-yl]-2H-tetrazole-5-carboxamide
CID 107858481
2,3,4,5,6-pentafluoro-N-pent-1-yn-3-ylbenzamide
CID 114160990
N-hex-1-yn-3-yl-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide
CID 106231088
N-[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]-2H-tetrazole-5-carboxamide
CID 103113174
N-[(1R)-1-phenylethyl]-2H-tetrazole-5-carboxamide
CID 107864135
2,6-dichloro-N-pent-1-yn-3-ylpyridine-4-carboxamide
CID 103579292
N-[(1S)-1-phenylethyl]-2H-tetrazole-5-carboxamide
CID 107864140
3,5-dihydroxy-N-pent-1-yn-3-ylbenzamide
CID 103579335
N-nitro-2H-tetrazole-5-carboxamide
CID 170844684
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2H-tetrazole-5-carboxamide
CID 106162645
2-amino-4,5-difluoro-N-pent-1-yn-3-ylbenzamide
CID 106223425
N-pent-1-yn-3-yl-1,2-oxazole-3-carboxamide
CID 103579377

Frequently Asked Questions

What is the IUPAC name of N-pent-1-yn-3-yl-2H-tetrazole-5-carboxamide?
The IUPAC name of N-pent-1-yn-3-yl-2H-tetrazole-5-carboxamide (CID 106231075) is N-pent-1-yn-3-yl-2H-tetrazole-5-carboxamide.
What is the SMILES notation for N-pent-1-yn-3-yl-2H-tetrazole-5-carboxamide?
The canonical SMILES for N-pent-1-yn-3-yl-2H-tetrazole-5-carboxamide is C#CC(CC)NC(=O)c1nn[nH]n1.
What is the InChIKey of N-pent-1-yn-3-yl-2H-tetrazole-5-carboxamide?
The InChIKey is AGBZFWJCUDNXGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N5O/c1-3-5(4-2)8-7(13)6-9-11-12-10-6/h1,5H,4H2,2H3,(H,8,13)(H,9,10,11,12).
What are the key properties of N-pent-1-yn-3-yl-2H-tetrazole-5-carboxamide?
N-pent-1-yn-3-yl-2H-tetrazole-5-carboxamide has a molecular weight of 179.18 g/mol, XLogP of -0.66, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-pent-1-yn-3-yl-2H-tetrazole-5-carboxamide is sourced from PubChem (CID 106231075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).